3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C19H33NO3 — CID 68828286

IUPAC3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C19H33NO3/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23/h14-17H,3-13H2,1-2H3,(H,22,23)
InChIKeyPKEOVHDVOVWNDA-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.94
Rot. Bonds10

About 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 68828286) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID68828286
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C19H33NO3/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23/h14-17H,3-13H2,1-2H3,(H,22,23)
InChIKeyPKEOVHDVOVWNDA-UHFFFAOYSA-N
XLogP3.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719753
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
(1S,2R,3S,4S)-3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51008257
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
2-(dipentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978393
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
1-[3-[1-[butyl(propyl)amino]ethenyl]-2-bicyclo[2.2.1]heptanyl]ethanone
CID 129045784
3-[butyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60950043
2-[propyl-[(1R,2R,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]acetic acid
CID 99851542
4-amino-N,N-dipentylcyclohexane-1-carboxamide
CID 60947028
(2R,5S)-5-[hexyl(2-hydroxyethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944931

Frequently Asked Questions

What is the IUPAC name of 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 68828286) is 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCN(CCCCC)C(=O)C1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PKEOVHDVOVWNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-3-5-7-11-20(12-8-6-4-2)18(21)16-14-9-10-15(13-14)17(16)19(22)23/h14-17H,3-13H2,1-2H3,(H,22,23).
What are the key properties of 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 323.48 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipentylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 68828286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).