3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H19NO3 — CID 113466339

IUPAC3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCC(C)NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-4-8(2)15-13(16)11-9-5-6-10(7-9)12(11)14(17)18/h3,5-6,8-12H,1,4,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyNFFXKBYLTCAOAK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.59
Rot. Bonds5

About 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 113466339) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID113466339
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCC(C)NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H19NO3/c1-3-4-8(2)15-13(16)11-9-5-6-10(7-9)12(11)14(17)18/h3,5-6,8-12H,1,4,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyNFFXKBYLTCAOAK-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.59
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

3-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 79254315
(2R,3S)-3-(3,3-dimethylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092865
3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65314999
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(2R,3S)-3-(1-hydroxybutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091864
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
N-pent-4-en-2-ylcyclopropanecarboxamide
CID 115631347
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
3-[[(1R)-1-cyclohexylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81390788
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
3-(2,3,3-trimethylbutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 83142114

Frequently Asked Questions

What is the IUPAC name of 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 113466339) is 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCC(C)NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NFFXKBYLTCAOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-8(2)15-13(16)11-9-5-6-10(7-9)12(11)14(17)18/h3,5-6,8-12H,1,4,7H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-4-en-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 113466339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).