3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO3 — CID 114174147

IUPAC3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(CC)NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-15(3,5-2)16-13(17)11-9-6-7-10(8-9)12(11)14(18)19/h6-7,9-12H,4-5,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWIBRRJGVVVTKFM-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.20
Rot. Bonds5

About 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114174147) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114174147
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(C)(CC)NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-15(3,5-2)16-13(17)11-9-6-7-10(8-9)12(11)14(18)19/h6-7,9-12H,4-5,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyWIBRRJGVVVTKFM-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
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

(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091575
3-[[2-ethyl-2-(hydroxymethyl)butyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106252407
3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82719747
3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 64973985
3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797500
(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092865
3-(2,3,3-trimethylbutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 83142114
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(2R,3S)-3-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106142150
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130996457
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114174147) is 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(C)(CC)NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WIBRRJGVVVTKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-15(3,5-2)16-13(17)11-9-6-7-10(8-9)12(11)14(18)19/h6-7,9-12H,4-5,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114174147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).