3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C14H21NO3 — CID 82036716

IUPAC3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)CNC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C14H21NO3/c1-8(2)7-15-13(16)11-9-3-5-10(6-4-9)12(11)14(17)18/h3,5,8-12H,4,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyADJGKNLOWFQTPI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.67
Rot. Bonds4

About 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 82036716) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID82036716
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)CNC(=O)C1C2C=CC(CC2)C1C(=O)O
InChIInChI=1S/C14H21NO3/c1-8(2)7-15-13(16)11-9-3-5-10(6-4-9)12(11)14(17)18/h3,5,8-12H,4,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyADJGKNLOWFQTPI-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4132674
6-Cyclohexylcarbamoyl-4-methyl-cyclohex-3-enecarboxylic acid
CID 3151041
6-{[(2-Ethylhexyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932169
6-[(2-Methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4690722
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2886249
7-[(Adamantan-1-ylmethyl)carbamoyl]tricyclo[3.2.2.0~2,4~]non-8-ene-6-carboxylic acid
CID 3111604
2-[[[(1S,2S,4S)-bicyclo[2.2.2]oct-5-ene-2-carbonyl]amino]methyl]-3-cyclopropylpropanoic acid
CID 164634058
(2R)-2-cyclohexyl-3-(cyclopent-3-ene-1-carbonylamino)propanoic acid
CID 164640817
2-(Allylcarbamoyl)cyclohexanecarboxylic acid
CID 350792
2-N,3-N-diethylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
CID 428703
(1R,2S)-2-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}cyclohexanecarboxylic acid
CID 696824
(1S,2R)-2-[N-(2-cyclohex-1-enylethyl)carbamoyl]cyclohexanecarboxylic acid
CID 730265

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 82036716) is 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC(C)CNC(=O)C1C2C=CC(CC2)C1C(=O)O.
What is the InChIKey of 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is ADJGKNLOWFQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8(2)7-15-13(16)11-9-3-5-10(6-4-9)12(11)14(17)18/h3,5,8-12H,4,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 82036716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).