1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C13H19NO3 — CID 63719954

IUPAC1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2CC=CCC2)CC1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-7-14(8-11(9)13(16)17)12(15)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3,(H,16,17)
InChIKeyKMTPODNFJWMZOS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds2

About 1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63719954) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63719954
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2CC=CCC2)CC1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-7-14(8-11(9)13(16)17)12(15)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3,(H,16,17)
InChIKeyKMTPODNFJWMZOS-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63719954) is 1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)C2CC=CCC2)CC1C(=O)O.
What is the InChIKey of 1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KMTPODNFJWMZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-7-14(8-11(9)13(16)17)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)-4-methylpyrrolidine-3-carboxylic acid?
1-(cyclohex-3-ene-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.52, 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)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).