3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H18N2O3 — CID 54876354

IUPAC3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN(CCC#N)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-16(7-3-6-15)13(17)11-9-4-5-10(8-9)12(11)14(18)19/h4-5,9-12H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyKFIBBNPBBFCVJU-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.27
Rot. Bonds5

About 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 54876354) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID54876354
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN(CCC#N)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H18N2O3/c1-2-16(7-3-6-15)13(17)11-9-4-5-10(8-9)12(11)14(18)19/h4-5,9-12H,2-3,7-8H2,1H3,(H,18,19)
InChIKeyKFIBBNPBBFCVJU-UHFFFAOYSA-N
XLogP1.27
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124680955
(2R,3R)-2-N,2-N,3-N,3-N-tetraethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 10040011
(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
3-(dioctylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 58722608
(1S,2R,3R,4R)-3-[bis(2-methoxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50904089
(1R,2S,3R,4R)-3-[bis(carboxymethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98618799
3-[butyl(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60950043
5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688228
(1R,2S,3R,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98151063
(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
2-cyanoethyl(ethyl)carbamic acid
CID 18786016

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 54876354) is 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCN(CCC#N)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KFIBBNPBBFCVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-16(7-3-6-15)13(17)11-9-4-5-10(8-9)12(11)14(18)19/h4-5,9-12H,2-3,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(ethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 54876354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).