(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate

C16H21N2O3- — CID 7317251

IUPAC(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c1-13(12-16(20)21)11-15(19)18-9-7-17(8-10-18)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)/p-1/t13-/m0/s1
InChIKeyCGSVFBINEFTMFK-ZDUSSCGKSA-M
MW289.35 g/mol
LogP0.50
Rot. Bonds5

About (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate

(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate (PubChem CID 7317251) has the molecular formula C16H21N2O3- and a molecular weight of 289.35 g/mol. Its IUPAC name is (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Name(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate
PubChem CID7317251
Molecular FormulaC16H21N2O3-
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c1-13(12-16(20)21)11-15(19)18-9-7-17(8-10-18)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)/p-1/t13-/m0/s1
InChIKeyCGSVFBINEFTMFK-ZDUSSCGKSA-M
XLogP0.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
N'-[(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoyl]-4-(trifluoromethyl)benzohydrazide
CID 41244842
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-(1-phenylethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 108997260
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113158861
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
1-(4-phenylpiperazin-1-yl)butane-1,2-dione
CID 70905363

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate?
The IUPAC name of (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate (CID 7317251) is (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate.
What is the SMILES notation for (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate?
The canonical SMILES for (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate is C[C@H](CC(=O)[O-])CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate?
The InChIKey is CGSVFBINEFTMFK-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H22N2O3/c1-13(12-16(20)21)11-15(19)18-9-7-17(8-10-18)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)/p-1/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate?
(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate has a molecular weight of 289.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 7317251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).