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1194057-62-9 | Carbamic acid, N-[(3R,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]-, phenylmethyl ester, hydrochloride (1:1)
CAS No: 1194057-62-9 Catalog No: AG000IPU MDL No:MFCD11101174
Product Description
Catalog Number:
AG000IPU
Chemical Name:
Carbamic acid, N-[(3R,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]-, phenylmethyl ester, hydrochloride (1:1)
CAS Number:
1194057-62-9
Molecular Formula:
C13H19ClN2O3
Molecular Weight:
286.7546
MDL Number:
MFCD11101174
IUPAC Name:
benzyl N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;hydrochloride
InChI:
InChI=1S/C13H18N2O3.ClH/c16-8-12-6-11(7-14-12)15-13(17)18-9-10-4-2-1-3-5-10;/h1-5,11-12,14,16H,6-9H2,(H,15,17);1H/t11-,12+;/m1./s1
InChI Key:
JLVANPPTBNGFRW-LYCTWNKOSA-N
SMILES:
OC[C@H]1NC[C@@H](C1)NC(=O)OCc1ccccc1.Cl
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
286.108g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
286.756g/mol
Monoisotopic Mass:
286.108g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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