(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C18H23NO3 — CID 841445

IUPAC(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)NCCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H23NO3/c1-12-10-15(16(18(21)22)11-13(12)2)17(20)19-9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyJSSJOPLRIITHQE-HOTGVXAUSA-N
MW301.39 g/mol
LogP2.79
Rot. Bonds5

About (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 841445) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID841445
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@H](C(=O)NCCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H23NO3/c1-12-10-15(16(18(21)22)11-13(12)2)17(20)19-9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyJSSJOPLRIITHQE-HOTGVXAUSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.79
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

6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457
(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7409293
ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
CID 102105174
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 11922543
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 841445) is (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@H](C(=O)NCCc2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JSSJOPLRIITHQE-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-10-15(16(18(21)22)11-13(12)2)17(20)19-9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1.
What are the key properties of (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 841445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).