3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one

C20H28Cl2N2O — CID 18655772

IUPAC3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one
SMILESCC(C)[C@@H](CN1CCCC1)N1CCCC(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C20H28Cl2N2O/c1-14(2)19(13-23-9-3-4-10-23)24-11-5-6-16(20(24)25)15-7-8-17(21)18(22)12-15/h7-8,12,14,16,19H,3-6,9-11,13H2,1-2H3/t16?,19-/m1/s1
InChIKeyREACMCZHHJQOFY-LRTDYKAYSA-N
MW383.36 g/mol
LogP4.82
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one

3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one (PubChem CID 18655772) has the molecular formula C20H28Cl2N2O and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one
PubChem CID18655772
Molecular FormulaC20H28Cl2N2O
Molecular Weight383.36 g/mol
Exact Mass382.16
IUPAC Name3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one
SMILESCC(C)[C@@H](CN1CCCC1)N1CCCC(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C20H28Cl2N2O/c1-14(2)19(13-23-9-3-4-10-23)24-11-5-6-16(20(24)25)15-7-8-17(21)18(22)12-15/h7-8,12,14,16,19H,3-6,9-11,13H2,1-2H3/t16?,19-/m1/s1
InChIKeyREACMCZHHJQOFY-LRTDYKAYSA-N
XLogP4.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one with MolForge

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Related Compounds

2-[3-(3,4-dichlorophenyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 67359184
1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 54473974
3-(3,4-dichlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)piperidine-2,4-dione
CID 19421899
(2R)-N-(2-cyclopentylethyl)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-methylbutan-2-amine
CID 58457576
1-[4-chloro-3-(2-piperidin-1-ylethoxy)phenyl]-3-(3,4-dichlorophenyl)-5-hydroxypyrrolidin-2-one
CID 24887521
4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one
CID 85088213
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
(2S)-2-(3,4-dichlorophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 1372058
(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
CID 40600379
2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine
CID 61356195
3-(3,4-dichlorophenyl)-1-methylpiperazin-2-one
CID 82300880
2-(3,4-dichlorophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
CID 2871934

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one (CID 18655772) is 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one is CC(C)[C@@H](CN1CCCC1)N1CCCC(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one?
The InChIKey is REACMCZHHJQOFY-LRTDYKAYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O/c1-14(2)19(13-23-9-3-4-10-23)24-11-5-6-16(20(24)25)15-7-8-17(21)18(22)12-15/h7-8,12,14,16,19H,3-6,9-11,13H2,1-2H3/t16?,19-/m1/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one?
3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one has a molecular weight of 383.36 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one is sourced from PubChem (CID 18655772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).