[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C16H18ClNO3 — CID 7932109

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C16H18ClNO3/c1-11-9-13(17)7-8-14(11)18-15(19)10-21-16(20)12-5-3-2-4-6-12/h2-3,7-9,12H,4-6,10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyHWXHNFPFFSKJHL-LBPRGKRZSA-N
MW307.78 g/mol
LogP3.49
Rot. Bonds4

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932109) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932109
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C16H18ClNO3/c1-11-9-13(17)7-8-14(11)18-15(19)10-21-16(20)12-5-3-2-4-6-12/h2-3,7-9,12H,4-6,10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyHWXHNFPFFSKJHL-LBPRGKRZSA-N
XLogP3.49
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 ≤ 53.49
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

[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108
(1R)-N-(4-chloro-2-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 8780243
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932095
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566902
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635019

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932109) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is Cc1cc(Cl)ccc1NC(=O)COC(=O)[C@H]1CC=CCC1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is HWXHNFPFFSKJHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-11-9-13(17)7-8-14(11)18-15(19)10-21-16(20)12-5-3-2-4-6-12/h2-3,7-9,12H,4-6,10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).