(1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H23NO3 — CID 104962435

IUPAC(1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC1CCCC1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H23NO3/c1-16(10-11-6-2-3-7-11)14(17)12-8-4-5-9-13(12)15(18)19/h4-5,11-13H,2-3,6-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyGHKCMFDCHMJTIG-OLZOCXBDSA-N
MW265.35 g/mol
LogP2.30
Rot. Bonds4

About (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962435) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962435
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC1CCCC1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C15H23NO3/c1-16(10-11-6-2-3-7-11)14(17)12-8-4-5-9-13(12)15(18)19/h4-5,11-13H,2-3,6-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyGHKCMFDCHMJTIG-OLZOCXBDSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63632116
(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93379056
4-[cyclopentylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783865
1-N,4-N-bis(cyclohexylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112814425
cycloheptylmethyl(methyl)carbamic acid
CID 146255648
2-amino-N-(cyclohexylmethyl)-N-methylcyclopentane-1-carboxamide
CID 64822627
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
6-[[2-(tert-butylamino)-2-oxoethyl]-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60953991
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957
(3S,4S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085926
1-[cyclopentylmethyl(methyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382649

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962435) is (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(CC1CCCC1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GHKCMFDCHMJTIG-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23NO3/c1-16(10-11-6-2-3-7-11)14(17)12-8-4-5-9-13(12)15(18)19/h4-5,11-13H,2-3,6-10H2,1H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[cyclopentylmethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).