1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone

C7H11NO — CID 89028760

IUPAC1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](C)C=N1
InChIInChI=1S/C7H11NO/c1-5-3-7(6(2)9)8-4-5/h4-5,7H,3H2,1-2H3/t5-,7+/m1/s1
InChIKeyULAIANZMPGRKDN-VDTYLAMSSA-N
MW125.17 g/mol
LogP1.05
Rot. Bonds1

About 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone

1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone (PubChem CID 89028760) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone
PubChem CID89028760
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](C)C=N1
InChIInChI=1S/C7H11NO/c1-5-3-7(6(2)9)8-4-5/h4-5,7H,3H2,1-2H3/t5-,7+/m1/s1
InChIKeyULAIANZMPGRKDN-VDTYLAMSSA-N
XLogP1.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone 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-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone (CID 89028760) is 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone is CC(=O)[C@@H]1C[C@@H](C)C=N1.
What is the InChIKey of 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone?
The InChIKey is ULAIANZMPGRKDN-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H11NO/c1-5-3-7(6(2)9)8-4-5/h4-5,7H,3H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone?
1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone has a molecular weight of 125.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 89028760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).