1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one

C15H24N2O3S — CID 97219859

IUPAC1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCn1cccc1[C@H]1CCCCN1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C15H24N2O3S/c1-16-10-5-8-13(16)14-7-3-4-11-17(14)15(18)9-6-12-21(2,19)20/h5,8,10,14H,3-4,6-7,9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyZBDOFTHZXBZJDE-CQSZACIVSA-N
MW312.44 g/mol
LogP1.90
Rot. Bonds5

About 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one

1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 97219859) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID97219859
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCn1cccc1[C@H]1CCCCN1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C15H24N2O3S/c1-16-10-5-8-13(16)14-7-3-4-11-17(14)15(18)9-6-12-21(2,19)20/h5,8,10,14H,3-4,6-7,9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyZBDOFTHZXBZJDE-CQSZACIVSA-N
XLogP1.90
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-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

1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 96568595
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N,N-diethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethanesulfonamide
CID 95903641
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 71983259
3-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]propan-1-one
CID 51111076
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759
4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
CID 32766153
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
CID 65168429
1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 95132774
(E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide
CID 24685014
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
4-fluoro-N-[2-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 167855648

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one (CID 97219859) is 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one is Cn1cccc1[C@H]1CCCCN1C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is ZBDOFTHZXBZJDE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-16-10-5-8-13(16)14-7-3-4-11-17(14)15(18)9-6-12-21(2,19)20/h5,8,10,14H,3-4,6-7,9,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 312.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 97219859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).