[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate

C17H21NO3 — CID 7932203

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C17H21NO3/c1-12-8-10-15(11-9-12)18-16(19)13(2)21-17(20)14-6-4-3-5-7-14/h3-4,8-11,13-14H,5-7H2,1-2H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyVYCKVIGYVLXIER-ZIAGYGMSSA-N
MW287.36 g/mol
LogP3.22
Rot. Bonds4

About [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932203) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932203
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C17H21NO3/c1-12-8-10-15(11-9-12)18-16(19)13(2)21-17(20)14-6-4-3-5-7-14/h3-4,8-11,13-14H,5-7H2,1-2H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyVYCKVIGYVLXIER-ZIAGYGMSSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.22
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

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932446
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 9487757
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932062
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932060
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46788126
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932078
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8947902
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932065
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932538
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932488

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932203) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC=CCC2)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is VYCKVIGYVLXIER-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-8-10-15(11-9-12)18-16(19)13(2)21-17(20)14-6-4-3-5-7-14/h3-4,8-11,13-14H,5-7H2,1-2H3,(H,18,19)/t13-,14-/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).