(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione

C9H16N2O3 — CID 162908531

IUPAC(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C9H16N2O3/c1-5(2)3-6-8(13)11-7(4-12)9(14)10-6/h5-7,12H,3-4H2,1-2H3,(H,10,14)(H,11,13)/t6-,7+/m1/s1
InChIKeyANLAGVXTPHOKLD-RQJHMYQMSA-N
MW200.24 g/mol
LogP-0.99
Rot. Bonds3

About (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione

(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 162908531) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID162908531
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C9H16N2O3/c1-5(2)3-6-8(13)11-7(4-12)9(14)10-6/h5-7,12H,3-4H2,1-2H3,(H,10,14)(H,11,13)/t6-,7+/m1/s1
InChIKeyANLAGVXTPHOKLD-RQJHMYQMSA-N
XLogP-0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 57400085
(3R,6S)-3-(hydroxymethyl)-6-methylpiperazine-2,5-dione
CID 93496580
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
(3S,6S,9S,12S,15S)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25112188
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573
3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione
CID 23524566
2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-14-methyl-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine
CID 10191012

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 162908531) is (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@H]1NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is ANLAGVXTPHOKLD-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-5(2)3-6-8(13)11-7(4-12)9(14)10-6/h5-7,12H,3-4H2,1-2H3,(H,10,14)(H,11,13)/t6-,7+/m1/s1.
What are the key properties of (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 200.24 g/mol, XLogP of -0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 162908531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).