(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione

C14H18N2O2 — CID 131938649

IUPAC(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C14H18N2O2/c1-3-9(2)11-13(17)16-12(14(18)15-11)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,18)(H,16,17)/t9-,11-,12-/m0/s1
InChIKeyAVNJOSAPWBBPES-DLOVCJGASA-N
MW246.31 g/mol
LogP1.39
Rot. Bonds3

About (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione

(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione (PubChem CID 131938649) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione
PubChem CID131938649
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C14H18N2O2/c1-3-9(2)11-13(17)16-12(14(18)15-11)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,18)(H,16,17)/t9-,11-,12-/m0/s1
InChIKeyAVNJOSAPWBBPES-DLOVCJGASA-N
XLogP1.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
(6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 155955754
(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 155546296
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
3-butan-2-yl-6-ethyl-1-phenylpiperazine-2,5-dione
CID 64958754
(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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione (CID 131938649) is (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O.
What is the InChIKey of (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione?
The InChIKey is AVNJOSAPWBBPES-DLOVCJGASA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-9(2)11-13(17)16-12(14(18)15-11)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,18)(H,16,17)/t9-,11-,12-/m0/s1.
What are the key properties of (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione?
(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione is sourced from PubChem (CID 131938649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).