(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid

C16H21ClN2O3 — CID 7317261

IUPAC(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-12(10-16(21)22)9-15(20)19-7-5-18(6-8-19)14-4-2-3-13(17)11-14/h2-4,11-12H,5-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyVIEJXMOERKEPJI-LBPRGKRZSA-N
MW324.81 g/mol
LogP2.49
Rot. Bonds5

About (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 7317261) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
PubChem CID7317261
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-12(10-16(21)22)9-15(20)19-7-5-18(6-8-19)14-4-2-3-13(17)11-14/h2-4,11-12H,5-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyVIEJXMOERKEPJI-LBPRGKRZSA-N
XLogP2.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate
CID 7317251
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
CID 119874784
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-5-oxopentanamide
CID 4303198
(3R)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 41244294

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid (CID 7317261) is (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is VIEJXMOERKEPJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-12(10-16(21)22)9-15(20)19-7-5-18(6-8-19)14-4-2-3-13(17)11-14/h2-4,11-12H,5-10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 324.81 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 7317261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).