(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate

C15H22NO3- — CID 7309859

IUPAC(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)NC2CCCC2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C15H23NO3/c1-9-7-12(13(15(18)19)8-10(9)2)14(17)16-11-5-3-4-6-11/h11-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1
InChIKeyHDYHOIBFUFLCSP-STQMWFEESA-M
MW264.34 g/mol
LogP1.16
Rot. Bonds3

About (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate

(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7309859) has the molecular formula C15H22NO3- and a molecular weight of 264.34 g/mol. Its IUPAC name is (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7309859
Molecular FormulaC15H22NO3-
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@H](C(=O)NC2CCCC2)[C@@H](C(=O)[O-])C1
InChIInChI=1S/C15H23NO3/c1-9-7-12(13(15(18)19)8-10(9)2)14(17)16-11-5-3-4-6-11/h11-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1
InChIKeyHDYHOIBFUFLCSP-STQMWFEESA-M
XLogP1.16
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.16
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

(1R,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 842083
2-(cyclopentylcarbamoyl)cyclohexane-1-carboxylate
CID 4745906
(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7428617
trans-(1S,2S)-2-(cyclooctylcarbamoyl)cyclohexane-1-carboxylate
CID 2179462
1-N,2-N-dicyclohexylcyclopropane-1,2-dicarboxamide
CID 109132364
2-N-cycloheptyl-1-N-cyclopentylcyclopropane-1,2-dicarboxamide
CID 109132055
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
2-amino-N-cyclopentylcyclohexane-1-carboxamide
CID 62777872
(1S,6S)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27485091
ethyl 2-(cyclohexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105181
(1S,6R)-6-(cyclohexylmethylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27485089
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7309859) is (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@H](C(=O)NC2CCCC2)[C@@H](C(=O)[O-])C1.
What is the InChIKey of (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is HDYHOIBFUFLCSP-STQMWFEESA-M. The full InChI is InChI=1S/C15H23NO3/c1-9-7-12(13(15(18)19)8-10(9)2)14(17)16-11-5-3-4-6-11/h11-13H,3-8H2,1-2H3,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1.
What are the key properties of (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 264.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(cyclopentylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7309859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).