(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C17H25NO3 — CID 11922128

IUPAC(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(NCC1CCCCC1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C17H25NO3/c19-16(18-10-11-4-2-1-3-5-11)14-12-6-8-13(9-7-12)15(14)17(20)21/h6,8,11-15H,1-5,7,9-10H2,(H,18,19)(H,20,21)/t12-,13+,14+,15+/m1/s1
InChIKeyPEYOILALWXGWPM-QPSCCSFWSA-N
MW291.39 g/mol
LogP2.60
Rot. Bonds4

About (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 11922128) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID11922128
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(NCC1CCCCC1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C17H25NO3/c19-16(18-10-11-4-2-1-3-5-11)14-12-6-8-13(9-7-12)15(14)17(20)21/h6,8,11-15H,1-5,7,9-10H2,(H,18,19)(H,20,21)/t12-,13+,14+,15+/m1/s1
InChIKeyPEYOILALWXGWPM-QPSCCSFWSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.60
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

(1R,2S,3S,4R)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557804
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(cyclohexylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 58719622
4-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63782948
cis-(1R,2S)-2-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 40637638
(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654657
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
N-(cyclohexylmethyl)adamantane-2-carboxamide
CID 55435889
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 48913394
(1S,2S,3S,4R)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51024878

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 11922128) is (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(NCC1CCCCC1)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is PEYOILALWXGWPM-QPSCCSFWSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(18-10-11-4-2-1-3-5-11)14-12-6-8-13(9-7-12)15(14)17(20)21/h6,8,11-15H,1-5,7,9-10H2,(H,18,19)(H,20,21)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 11922128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).