1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one

C13H23NO — CID 14784821

IUPAC1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C13H23NO/c1-4-5-6-7-8-13(15)14-11(2)9-10-12(14)3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyGHWICXBSRBTYCT-VXGBXAGGSA-N
MW209.33 g/mol
LogP3.13
Rot. Bonds5

About 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one

1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one (PubChem CID 14784821) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one
PubChem CID14784821
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C13H23NO/c1-4-5-6-7-8-13(15)14-11(2)9-10-12(14)3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1
InChIKeyGHWICXBSRBTYCT-VXGBXAGGSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one?
The IUPAC name of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one (CID 14784821) is 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one.
What is the SMILES notation for 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one?
The canonical SMILES for 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one is C=CCCCCC(=O)N1[C@H](C)CC[C@H]1C.
What is the InChIKey of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one?
The InChIKey is GHWICXBSRBTYCT-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-5-6-7-8-13(15)14-11(2)9-10-12(14)3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m1/s1.
What are the key properties of 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one?
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]hept-6-en-1-one is sourced from PubChem (CID 14784821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).