3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H26N2O4 — CID 17379031

IUPAC3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCCCN2CCCC2=O)C(C(=O)O)C1
InChIInChI=1S/C17H26N2O4/c1-11-9-13(14(17(22)23)10-12(11)2)16(21)18-6-4-8-19-7-3-5-15(19)20/h13-14H,3-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyZJFQCMFHBHCZNR-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.56
Rot. Bonds6

About 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 17379031) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID17379031
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NCCCN2CCCC2=O)C(C(=O)O)C1
InChIInChI=1S/C17H26N2O4/c1-11-9-13(14(17(22)23)10-12(11)2)16(21)18-6-4-8-19-7-3-5-15(19)20/h13-14H,3-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyZJFQCMFHBHCZNR-UHFFFAOYSA-N
XLogP1.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 17379031) is 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NCCCN2CCCC2=O)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZJFQCMFHBHCZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11-9-13(14(17(22)23)10-12(11)2)16(21)18-6-4-8-19-7-3-5-15(19)20/h13-14H,3-10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17379031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).