(6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione

C14H17BrN2O3 — CID 155955754

IUPAC(6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C(c2ccc(O)c(Br)c2)NC1=O
InChIInChI=1S/C14H17BrN2O3/c1-3-7(2)11-13(19)17-12(14(20)16-11)8-4-5-10(18)9(15)6-8/h4-7,11-12,18H,3H2,1-2H3,(H,16,20)(H,17,19)/t7-,11-,12?/m0/s1
InChIKeyKTTOMJBXSDYRCG-KBCWANFGSA-N
MW341.21 g/mol
LogP1.86
Rot. Bonds3

About (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione

(6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione (PubChem CID 155955754) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione
PubChem CID155955754
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C(c2ccc(O)c(Br)c2)NC1=O
InChIInChI=1S/C14H17BrN2O3/c1-3-7(2)11-13(19)17-12(14(20)16-11)8-4-5-10(18)9(15)6-8/h4-7,11-12,18H,3H2,1-2H3,(H,16,20)(H,17,19)/t7-,11-,12?/m0/s1
InChIKeyKTTOMJBXSDYRCG-KBCWANFGSA-N
XLogP1.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione?
The IUPAC name of (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione (CID 155955754) is (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione.
What is the SMILES notation for (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione?
The canonical SMILES for (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione is CC[C@H](C)[C@@H]1NC(=O)C(c2ccc(O)c(Br)c2)NC1=O.
What is the InChIKey of (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione?
The InChIKey is KTTOMJBXSDYRCG-KBCWANFGSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-3-7(2)11-13(19)17-12(14(20)16-11)8-4-5-10(18)9(15)6-8/h4-7,11-12,18H,3H2,1-2H3,(H,16,20)(H,17,19)/t7-,11-,12?/m0/s1.
What are the key properties of (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione?
(6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione has a molecular weight of 341.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(3-bromo-4-hydroxyphenyl)-6-[(2S)-butan-2-yl]piperazine-2,5-dione is sourced from PubChem (CID 155955754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).