(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one

C14H25NO2 — CID 14704752

IUPAC(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one
SMILESC=CC[C@@H](C)C[C@@H](C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H25NO2/c1-4-6-11(2)9-12(3)14(17)15-8-5-7-13(15)10-16/h4,11-13,16H,1,5-10H2,2-3H3/t11-,12-,13+/m1/s1
InChIKeyMCPVRIQBLSFTGH-UPJWGTAASA-N
MW239.36 g/mol
LogP2.21
Rot. Bonds6

About (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one

(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one (PubChem CID 14704752) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one
PubChem CID14704752
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one
SMILESC=CC[C@@H](C)C[C@@H](C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H25NO2/c1-4-6-11(2)9-12(3)14(17)15-8-5-7-13(15)10-16/h4,11-13,16H,1,5-10H2,2-3H3/t11-,12-,13+/m1/s1
InChIKeyMCPVRIQBLSFTGH-UPJWGTAASA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-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 (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one?
The IUPAC name of (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one (CID 14704752) is (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one.
What is the SMILES notation for (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one?
The canonical SMILES for (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one is C=CC[C@@H](C)C[C@@H](C)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one?
The InChIKey is MCPVRIQBLSFTGH-UPJWGTAASA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-6-11(2)9-12(3)14(17)15-8-5-7-13(15)10-16/h4,11-13,16H,1,5-10H2,2-3H3/t11-,12-,13+/m1/s1.
What are the key properties of (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one?
(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhept-6-en-1-one is sourced from PubChem (CID 14704752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).