(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H27NO3 — CID 7409293

IUPAC(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C20H27NO3/c1-13-11-17(18(20(23)24)12-14(13)2)19(22)21-15(3)9-10-16-7-5-4-6-8-16/h4-8,15,17-18H,9-12H2,1-3H3,(H,21,22)(H,23,24)/t15-,17+,18-/m0/s1
InChIKeyJAECESZJDZEUAG-JQHSSLGASA-N
MW329.44 g/mol
LogP3.57
Rot. Bonds6

About (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 7409293) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID7409293
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C20H27NO3/c1-13-11-17(18(20(23)24)12-14(13)2)19(22)21-15(3)9-10-16-7-5-4-6-8-16/h4-8,15,17-18H,9-12H2,1-3H3,(H,21,22)(H,23,24)/t15-,17+,18-/m0/s1
InChIKeyJAECESZJDZEUAG-JQHSSLGASA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124771454
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
4-(methylamino)-N-(4-phenylbutan-2-yl)oxolane-3-carboxamide
CID 66265448
1-acetyl-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 71785218
(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1139576
2-[4-(4-methoxyphenyl)butan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974965
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962407

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 7409293) is (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JAECESZJDZEUAG-JQHSSLGASA-N. The full InChI is InChI=1S/C20H27NO3/c1-13-11-17(18(20(23)24)12-14(13)2)19(22)21-15(3)9-10-16-7-5-4-6-8-16/h4-8,15,17-18H,9-12H2,1-3H3,(H,21,22)(H,23,24)/t15-,17+,18-/m0/s1.
What are the key properties of (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7409293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).