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

C16H18ClNO3 — CID 7932060

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO3/c1-11(21-16(20)12-6-3-2-4-7-12)15(19)18-14-9-5-8-13(17)10-14/h2-3,5,8-12H,4,6-7H2,1H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyXKWRTZSOVDIIAQ-RYUDHWBXSA-N
MW307.78 g/mol
LogP3.57
Rot. Bonds4

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

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932060) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932060
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO3/c1-11(21-16(20)12-6-3-2-4-7-12)15(19)18-14-9-5-8-13(17)10-14/h2-3,5,8-12H,4,6-7H2,1H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyXKWRTZSOVDIIAQ-RYUDHWBXSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8947902
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932538
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932203
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932488
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 9487757
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2396184
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932060) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is C[C@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is XKWRTZSOVDIIAQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-11(21-16(20)12-6-3-2-4-7-12)15(19)18-14-9-5-8-13(17)10-14/h2-3,5,8-12H,4,6-7H2,1H3,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).