3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C14H21NO3 — CID 17376862

IUPAC3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCCC2)C(C(=O)O)C1
InChIInChI=1S/C14H21NO3/c1-9-7-11(12(14(17)18)8-10(9)2)13(16)15-5-3-4-6-15/h11-12H,3-8H2,1-2H3,(H,17,18)
InChIKeyNPPQBVQIQGWANJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds2

About 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 17376862) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID17376862
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)N2CCCC2)C(C(=O)O)C1
InChIInChI=1S/C14H21NO3/c1-9-7-11(12(14(17)18)8-10(9)2)13(16)15-5-3-4-6-15/h11-12H,3-8H2,1-2H3,(H,17,18)
InChIKeyNPPQBVQIQGWANJ-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 17376862) is 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)N2CCCC2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NPPQBVQIQGWANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-7-11(12(14(17)18)8-10(9)2)13(16)15-5-3-4-6-15/h11-12H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17376862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).