3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H24N2O3 — CID 61039761

IUPAC3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN1CCC(NC(=O)C2C3C=CC(C3)C2C(=O)O)CC1
InChIInChI=1S/C16H24N2O3/c1-2-18-7-5-12(6-8-18)17-15(19)13-10-3-4-11(9-10)14(13)16(20)21/h3-4,10-14H,2,5-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyXEGJUBYPFKXNFE-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.11
Rot. Bonds4

About 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 61039761) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID61039761
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCN1CCC(NC(=O)C2C3C=CC(C3)C2C(=O)O)CC1
InChIInChI=1S/C16H24N2O3/c1-2-18-7-5-12(6-8-18)17-15(19)13-10-3-4-11(9-10)14(13)16(20)21/h3-4,10-14H,2,5-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyXEGJUBYPFKXNFE-UHFFFAOYSA-N
XLogP1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 903793
(1S,2S,3S,4R)-3-(cycloheptylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51024878
(1R,2S,3R,4R)-3-[[4-[[4-[[(1S,2R,3S,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]cyclohexyl]methyl]cyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98155200
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43609906
(1-ethylpiperidin-4-yl)carbamic acid;hydrochloride
CID 68989076
(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091575
3-[[1-(3-chlorophenyl)pyrrolidin-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119149291
3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 64973985
(1R,2R,3S,4R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124747079
3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114174147
3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60857394
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 61039761) is 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCN1CCC(NC(=O)C2C3C=CC(C3)C2C(=O)O)CC1.
What is the InChIKey of 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XEGJUBYPFKXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-18-7-5-12(6-8-18)17-15(19)13-10-3-4-11(9-10)14(13)16(20)21/h3-4,10-14H,2,5-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 61039761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).