3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H23NO3 — CID 43269308

IUPAC3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C(C)C
InChIInChI=1S/C15H23NO3/c1-4-7-16(9(2)3)14(17)12-10-5-6-11(8-10)13(12)15(18)19/h5-6,9-13H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyQMSFNYKBCFYIRK-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.16
Rot. Bonds5

About 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 43269308) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID43269308
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C(C)C
InChIInChI=1S/C15H23NO3/c1-4-7-16(9(2)3)14(17)12-10-5-6-11(8-10)13(12)15(18)19/h5-6,9-13H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyQMSFNYKBCFYIRK-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305
(1R,2S,3S,4S)-3-(dibutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419039
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298333
(1R,2S,3R,4R)-2-N,2-N,3-N,3-N-tetrapropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 98532727
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
3-[butyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60950043
3-[methyl(2-propan-2-yloxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81058582
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50904089
3-[2-ethoxyethyl(methyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81059276

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 43269308) is 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCN(C(=O)C1C2C=CC(C2)C1C(=O)O)C(C)C.
What is the InChIKey of 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QMSFNYKBCFYIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-7-16(9(2)3)14(17)12-10-5-6-11(8-10)13(12)15(18)19/h5-6,9-13H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(propyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 43269308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).