3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid

C15H25NO2 — CID 103277818

IUPAC3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESCC1=CC(C)CC(C(CC(=O)O)N2CCCC2)C1
InChIInChI=1S/C15H25NO2/c1-11-7-12(2)9-13(8-11)14(10-15(17)18)16-5-3-4-6-16/h7,11,13-14H,3-6,8-10H2,1-2H3,(H,17,18)
InChIKeyXNBMXZHCVZLHOV-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.92
Rot. Bonds4

About 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid

3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid (PubChem CID 103277818) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid
PubChem CID103277818
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid
SMILESCC1=CC(C)CC(C(CC(=O)O)N2CCCC2)C1
InChIInChI=1S/C15H25NO2/c1-11-7-12(2)9-13(8-11)14(10-15(17)18)16-5-3-4-6-16/h7,11,13-14H,3-6,8-10H2,1-2H3,(H,17,18)
InChIKeyXNBMXZHCVZLHOV-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl ecgonidine
CID 129847219
methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980404
(1R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-2-carboxylic acid;hydrochloride
CID 21118679
(E)-2-(1-piperidin-1-ylcyclopentyl)hept-4-enoic acid
CID 17805551
4-cyclohexyl-1-ethyl-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 19387968
(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 22848687
(E)-but-2-enedioic acid;(1R,5S)-4,8-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 22865209
2-(2-Pyrrolidin-1-ylcyclohex-2-en-1-yl)acetic acid
CID 68706714
(2R,3R)-2-cyclohex-2-en-1-yl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 90369220
2-(2-Pyrrolidin-1-ylcyclohex-2-en-1-yl)butanoic acid
CID 91276972
2-(2-Pyrrolidin-1-ylcyclohex-2-en-1-yl)propanoic acid
CID 122683243
2-[4-(Dimethylamino)cyclohex-2-en-1-yl]acetic acid
CID 164145432

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid (CID 103277818) is 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid is CC1=CC(C)CC(C(CC(=O)O)N2CCCC2)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid?
The InChIKey is XNBMXZHCVZLHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-11-7-12(2)9-13(8-11)14(10-15(17)18)16-5-3-4-6-16/h7,11,13-14H,3-6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid?
3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid has a molecular weight of 251.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohex-3-en-1-yl)-3-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 103277818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).