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121505-99-5 | Carbamic acid, [2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester (9CI)
CAS No: 121505-99-5 Catalog No: AG00153J MDL No:MFCD08692502
Product Description
Catalog Number:
AG00153J
Chemical Name:
Carbamic acid, [2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester (9CI)
CAS Number:
121505-99-5
Molecular Formula:
C14H17NO5
Molecular Weight:
279.2885
MDL Number:
MFCD08692502
IUPAC Name:
tert-butyl N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]carbamate
InChI:
InChI=1S/C14H17NO5/c1-14(2,3)20-13(17)15-7-10(16)9-4-5-11-12(6-9)19-8-18-11/h4-6H,7-8H2,1-3H3,(H,15,17)
InChI Key:
JMXPHRZZWQTPJO-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)NCC(=O)c1ccc2c(c1)OCO2
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.111g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.292g/mol
Monoisotopic Mass:
279.111g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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