2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid

C9H14ClNO4 — CID 162625001

IUPAC2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC=C(Cl)C(=O)O
InChIInChI=1S/C9H14ClNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyPJWBLXKXMWLKNC-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.72
Rot. Bonds3

About 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid

2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (PubChem CID 162625001) has the molecular formula C9H14ClNO4 and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
PubChem CID162625001
Molecular FormulaC9H14ClNO4
Molecular Weight235.67 g/mol
Exact Mass235.06
IUPAC Name2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC=C(Cl)C(=O)O
InChIInChI=1S/C9H14ClNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyPJWBLXKXMWLKNC-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-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

2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806
tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
CID 131235306
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-(3-trimethylsilylprop-2-enyl)carbamate
CID 85157761
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(4-chloro-2,3-dimethylidenehex-4-enyl)carbamate
CID 123784488
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
CID 140618813

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The IUPAC name of 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (CID 162625001) is 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.
What is the SMILES notation for 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The canonical SMILES for 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is CC(C)(C)OC(=O)NCC=C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The InChIKey is PJWBLXKXMWLKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid has a molecular weight of 235.67 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is sourced from PubChem (CID 162625001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).