2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

C13H16ClNO4 — CID 2757209

IUPAC2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(=O)O)c1Cl
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-9-6-4-5-8(11(9)14)7-10(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBDBHSJANXHFBRC-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.31
Rot. Bonds3

About 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (PubChem CID 2757209) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
PubChem CID2757209
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(=O)O)c1Cl
InChIInChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-9-6-4-5-8(11(9)14)7-10(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBDBHSJANXHFBRC-UHFFFAOYSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid
CID 20748961
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid
CID 89422577
tert-butyl N-[3-[(dimethylamino)methyl]-2-hydroxyphenyl]carbamate
CID 24763845
8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid
CID 58119937
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
tert-butyl N-[2-[(2,2-dimethylpropylamino)methyl]phenyl]carbamate
CID 71729413

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid (CID 2757209) is 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is CC(C)(C)OC(=O)Nc1cccc(CC(=O)O)c1Cl.
What is the InChIKey of 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
The InChIKey is BDBHSJANXHFBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-9-6-4-5-8(11(9)14)7-10(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid?
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid has a molecular weight of 285.73 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid is sourced from PubChem (CID 2757209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).