(3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione

C13H16N2O3 — CID 131856030

IUPAC(3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione
SMILESCCOc1ccccc1C[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C13H16N2O3/c1-2-18-11-6-4-3-5-9(11)7-10-13(17)14-8-12(16)15-10/h3-6,10H,2,7-8H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyJZGDCPUFCUKYPR-JTQLQIEISA-N
MW248.28 g/mol
LogP0.24
Rot. Bonds4

About (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione

(3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 131856030) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID131856030
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione
SMILESCCOc1ccccc1C[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C13H16N2O3/c1-2-18-11-6-4-3-5-9(11)7-10-13(17)14-8-12(16)15-10/h3-6,10H,2,7-8H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyJZGDCPUFCUKYPR-JTQLQIEISA-N
XLogP0.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
CID 104687160
trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 12050539
3-[(2-ethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912357
(3R)-3-(phenylmethoxymethyl)piperazine-2,5-dione
CID 69212263
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
1-[(2-ethoxyphenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611878
(3S)-3-(4-phenylbutyl)piperazine-2,5-dione
CID 69365417
(1S,11R)-2-[(2-ethoxyphenyl)methyl]-6-oxa-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110202335
1-[(2-ethoxyphenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 53271401
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
1-cyclopropyl-3-[(2-ethoxyphenyl)methylsulfanyl]pyrrolidin-2-one
CID 71863224
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione (CID 131856030) is (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione is CCOc1ccccc1C[C@@H]1NC(=O)CNC1=O.
What is the InChIKey of (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is JZGDCPUFCUKYPR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-11-6-4-3-5-9(11)7-10-13(17)14-8-12(16)15-10/h3-6,10H,2,7-8H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione?
(3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-ethoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 131856030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).