(1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H25NO3 — CID 124717535

IUPAC(1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H25NO3/c1-9-4-3-5-13(10(9)2)18-16(19)14-11-6-7-12(8-11)15(14)17(20)21/h6-7,9-15H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyXAGZJDIKHFHOLH-UBRSESRLSA-N
MW291.39 g/mol
LogP2.45
Rot. Bonds3

About (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124717535) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124717535
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C17H25NO3/c1-9-4-3-5-13(10(9)2)18-16(19)14-11-6-7-12(8-11)15(14)17(20)21/h6-7,9-15H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,11+,12+,13+,14-,15-/m1/s1
InChIKeyXAGZJDIKHFHOLH-UBRSESRLSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-methyloxolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82726138
(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
(1R,2S,3S,4R)-3-(cyclododecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152614
(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
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
3-[(2,2-dimethylcyclopentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 79860935
2-[(2,3-dimethylcyclohexyl)amino]cyclobutane-1-carboxylic acid
CID 103234715
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43609906
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124717535) is (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XAGZJDIKHFHOLH-UBRSESRLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-9-4-3-5-13(10(9)2)18-16(19)14-11-6-7-12(8-11)15(14)17(20)21/h6-7,9-15H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,11+,12+,13+,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124717535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).