3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H23NO3 — CID 79860935

IUPAC3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)CCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H23NO3/c1-16(2)7-3-4-11(16)17-14(18)12-9-5-6-10(8-9)13(12)15(19)20/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyTZEXIEIOOQATFD-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.20
Rot. Bonds3

About 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 79860935) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID79860935
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)CCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H23NO3/c1-16(2)7-3-4-11(16)17-14(18)12-9-5-6-10(8-9)13(12)15(19)20/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyTZEXIEIOOQATFD-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.20
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-(cyclododecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152614
(1S,2S,3S,4R)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51024878
(1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717535
3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 103750550
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43609906
3-[(2,2-dimethylcyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 79862092
3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82726138
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
3-amino-N-(2,2-dimethylcyclopentyl)cyclopentane-1-carboxamide
CID 79878788
(1R,2S,3R,4R)-3-[[4-[[4-[[(1S,2R,3S,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98155200
1-[(2,2-dimethylcyclopentyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 79872847
3-[(2,2-dimethylcyclopentyl)amino]-3-oxopropanoic acid
CID 79873237

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 79860935) is 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C)CCCC1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is TZEXIEIOOQATFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)7-3-4-11(16)17-14(18)12-9-5-6-10(8-9)13(12)15(19)20/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 79860935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).