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Home > Nitro Compounds > 90505-36-5
90505-36-5 | (S)-P1-(3-MERCAPTO-1-PYRROLIDINYL)ETHYLIDENE]-(4-NITROPHENYL)METHYL ESTER, CARBAMIC ACID
CAS No: 90505-36-5 Catalog No: AG00GRAX MDL No:MFCD09751542
Product Description
Catalog Number:
AG00GRAX
Chemical Name:
(S)-P1-(3-MERCAPTO-1-PYRROLIDINYL)ETHYLIDENE]-(4-NITROPHENYL)METHYL ESTER, CARBAMIC ACID
CAS Number:
90505-36-5
Molecular Formula:
C14H17N3O4S
Molecular Weight:
323.3675
MDL Number:
MFCD09751542
IUPAC Name:
(4-nitrophenyl)methyl (NE)-N-[1-[(3S)-3-sulfanylpyrrolidin-1-yl]ethylidene]carbamate
InChI:
InChI=1S/C14H17N3O4S/c1-10(16-7-6-13(22)8-16)15-14(18)21-9-11-2-4-12(5-3-11)17(19)20/h2-5,13,22H,6-9H2,1H3/b15-10+/t13-/m0/s1
InChI Key:
ZQWBMXVEMVZOQI-LERPTODRSA-N
SMILES:
S[C@H]1CCN(C1)/C(=N\C(=O)OCc1ccc(cc1)[N+](=O)[O-])/C
EC Number:
618-568-9
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
323.094g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
323.367g/mol
Monoisotopic Mass:
323.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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