[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

C18H21NO4 — CID 8948112

IUPAC[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C18H21NO4/c1-12(20)15-10-6-7-11-16(15)19-17(21)13(2)23-18(22)14-8-4-3-5-9-14/h3-4,6-7,10-11,13-14H,5,8-9H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyFHRSBVYPFSOELP-KBPBESRZSA-N
MW315.37 g/mol
LogP3.12
Rot. Bonds5

About [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 8948112) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID8948112
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C18H21NO4/c1-12(20)15-10-6-7-11-16(15)19-17(21)13(2)23-18(22)14-8-4-3-5-9-14/h3-4,6-7,10-11,13-14H,5,8-9H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyFHRSBVYPFSOELP-KBPBESRZSA-N
XLogP3.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate 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

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059439
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 8569468
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46788126
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932488
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11924666
[1-(2-methylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 154754678

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (CID 8948112) is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)[C@H]1CC=CCC1.
What is the InChIKey of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is FHRSBVYPFSOELP-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12(20)15-10-6-7-11-16(15)19-17(21)13(2)23-18(22)14-8-4-3-5-9-14/h3-4,6-7,10-11,13-14H,5,8-9H2,1-2H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8948112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).