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

C14H16ClNO4 — CID 90693702

IUPAC3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1c(Cl)cccc1C=CC(=O)O
InChIInChI=1S/C14H16ClNO4/c1-14(2,3)20-13(19)16-12-9(7-8-11(17)18)5-4-6-10(12)15/h4-8H,1-3H3,(H,16,19)(H,17,18)
InChIKeyVNAOZRWWWSQMRX-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.78
Rot. Bonds3

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

3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid (PubChem CID 90693702) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
PubChem CID90693702
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1c(Cl)cccc1C=CC(=O)O
InChIInChI=1S/C14H16ClNO4/c1-14(2,3)20-13(19)16-12-9(7-8-11(17)18)5-4-6-10(12)15/h4-8H,1-3H3,(H,16,19)(H,17,18)
InChIKeyVNAOZRWWWSQMRX-UHFFFAOYSA-N
XLogP3.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
CID 102056789
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate
CID 168531180
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid (CID 90693702) is 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)Nc1c(Cl)cccc1C=CC(=O)O.
What is the InChIKey of 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
The InChIKey is VNAOZRWWWSQMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-14(2,3)20-13(19)16-12-9(7-8-11(17)18)5-4-6-10(12)15/h4-8H,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90693702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).