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

C17H25NO4 — CID 48913394

IUPAC3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCOC1CCCC1
InChIInChI=1S/C17H25NO4/c19-16(18-8-3-9-22-13-4-1-2-5-13)14-11-6-7-12(10-11)15(14)17(20)21/h6-7,11-15H,1-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyAYUHHMOAJUDQET-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.97
Rot. Bonds7

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

3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 48913394) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID48913394
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCOC1CCCC1
InChIInChI=1S/C17H25NO4/c19-16(18-8-3-9-22-13-4-1-2-5-13)14-11-6-7-12(10-11)15(14)17(20)21/h6-7,11-15H,1-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyAYUHHMOAJUDQET-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439
trans-(1S,2S)-2-(3-cyclohexyloxypropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93365859
(1R,2S,3S,4R)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557804
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
4-(3-cyclopentyloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674146
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid
CID 91225037
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 48913394) is 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCCOC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AYUHHMOAJUDQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c19-16(18-8-3-9-22-13-4-1-2-5-13)14-11-6-7-12(10-11)15(14)17(20)21/h6-7,11-15H,1-5,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 48913394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).