1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one

C13H23NO3 — CID 14784823

IUPAC1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1C[C@H](OC)[C@@H](OC)C1
InChIInChI=1S/C13H23NO3/c1-4-5-6-7-8-13(15)14-9-11(16-2)12(10-14)17-3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m0/s1
InChIKeyFPUBHDXZEIIZKK-RYUDHWBXSA-N
MW241.33 g/mol
LogP1.61
Rot. Bonds7

About 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one

1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one (PubChem CID 14784823) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one
PubChem CID14784823
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one
SMILESC=CCCCCC(=O)N1C[C@H](OC)[C@@H](OC)C1
InChIInChI=1S/C13H23NO3/c1-4-5-6-7-8-13(15)14-9-11(16-2)12(10-14)17-3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m0/s1
InChIKeyFPUBHDXZEIIZKK-RYUDHWBXSA-N
XLogP1.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S,4S)-3,4-dimethoxypyrrolidin-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

Related Compounds

(5S)-3,4-dimethoxy-1-methyl-5-prop-2-enylpyrrolidin-2-one
CID 54242506
1-(2-Methoxyethyl)-5-prop-2-enylpyrrolidin-2-one
CID 58550039
N-methyl-N-(oxiran-2-ylmethyl)hex-5-enamide
CID 88653890
N-[2-(2-butoxyethoxy)ethyl]-N-methylhept-6-enamide
CID 168253274

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one?
The IUPAC name of 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one (CID 14784823) is 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one.
What is the SMILES notation for 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one?
The canonical SMILES for 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one is C=CCCCCC(=O)N1C[C@H](OC)[C@@H](OC)C1.
What is the InChIKey of 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one?
The InChIKey is FPUBHDXZEIIZKK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-5-6-7-8-13(15)14-9-11(16-2)12(10-14)17-3/h4,11-12H,1,5-10H2,2-3H3/t11-,12-/m0/s1.
What are the key properties of 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one?
1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one has a molecular weight of 241.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3,4-dimethoxypyrrolidin-1-yl]hept-6-en-1-one is sourced from PubChem (CID 14784823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).