(3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one

C13H22N2O4 — CID 124742080

IUPAC(3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one
SMILESC=C[C@@](C)(O)CC(=O)N1CCN(C(=O)[C@H](C)O)CC1
InChIInChI=1S/C13H22N2O4/c1-4-13(3,19)9-11(17)14-5-7-15(8-6-14)12(18)10(2)16/h4,10,16,19H,1,5-9H2,2-3H3/t10-,13+/m0/s1
InChIKeyXEJYKXCZSJTIKG-GXFFZTMASA-N
MW270.33 g/mol
LogP-0.63
Rot. Bonds4

About (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one

(3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one (PubChem CID 124742080) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one
PubChem CID124742080
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one
SMILESC=C[C@@](C)(O)CC(=O)N1CCN(C(=O)[C@H](C)O)CC1
InChIInChI=1S/C13H22N2O4/c1-4-13(3,19)9-11(17)14-5-7-15(8-6-14)12(18)10(2)16/h4,10,16,19H,1,5-9H2,2-3H3/t10-,13+/m0/s1
InChIKeyXEJYKXCZSJTIKG-GXFFZTMASA-N
XLogP-0.63
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-hydroxypropan-1-one
CID 146606685
2,2-dimethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 65302612
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-[4-(2-bromoprop-2-enyl)piperazin-1-yl]-2-hydroxypropan-1-one
CID 125136122
(E)-N-[2-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)ethenesulfonamide
CID 75437410
1-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropan-1-one
CID 58959831
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]butan-1-one
CID 61163008
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
3-ethyl-2,3-dimethyl-1-morpholin-4-ylpent-4-en-1-one
CID 70169361
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107030633
3,3-dimethyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]butan-2-one
CID 110709718

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one?
The IUPAC name of (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one (CID 124742080) is (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one?
The canonical SMILES for (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one is C=C[C@@](C)(O)CC(=O)N1CCN(C(=O)[C@H](C)O)CC1.
What is the InChIKey of (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one?
The InChIKey is XEJYKXCZSJTIKG-GXFFZTMASA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-13(3,19)9-11(17)14-5-7-15(8-6-14)12(18)10(2)16/h4,10,16,19H,1,5-9H2,2-3H3/t10-,13+/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one?
(3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one has a molecular weight of 270.33 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[4-[(2S)-2-hydroxypropanoyl]piperazin-1-yl]-3-methylpent-4-en-1-one is sourced from PubChem (CID 124742080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).