1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

C13H19NO3 — CID 79364363

IUPAC1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CC=CCC1
InChIInChI=1S/C13H19NO3/c1-9-11(13(16)17)7-8-14(9)12(15)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3,(H,16,17)
InChIKeyQDAMEKRCDWRNCS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.66
Rot. Bonds2

About 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79364363) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79364363
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C1CC=CCC1
InChIInChI=1S/C13H19NO3/c1-9-11(13(16)17)7-8-14(9)12(15)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3,(H,16,17)
InChIKeyQDAMEKRCDWRNCS-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.66
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 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79364363) is 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)C1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QDAMEKRCDWRNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-11(13(16)17)7-8-14(9)12(15)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3,(H,16,17).
What are the key properties of 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-ene-1-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).