[(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid

C12H13BrN2O4 — CID 137357063

IUPAC[(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@H](O)CN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H13BrN2O4/c13-7-1-3-8(4-2-7)15-6-9(16)5-10(11(15)17)14-12(18)19/h1-4,9-10,14,16H,5-6H2,(H,18,19)/t9-,10-/m0/s1
InChIKeyBYAXMSCJHPDGLH-UWVGGRQHSA-N
MW329.15 g/mol
LogP1.18
Rot. Bonds2

About [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid

[(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid (PubChem CID 137357063) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid
PubChem CID137357063
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name[(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@H](O)CN(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H13BrN2O4/c13-7-1-3-8(4-2-7)15-6-9(16)5-10(11(15)17)14-12(18)19/h1-4,9-10,14,16H,5-6H2,(H,18,19)/t9-,10-/m0/s1
InChIKeyBYAXMSCJHPDGLH-UWVGGRQHSA-N
XLogP1.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid?
The IUPAC name of [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid (CID 137357063) is [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid is O=C(O)N[C@H]1C[C@H](O)CN(c2ccc(Br)cc2)C1=O.
What is the InChIKey of [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid?
The InChIKey is BYAXMSCJHPDGLH-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-7-1-3-8(4-2-7)15-6-9(16)5-10(11(15)17)14-12(18)19/h1-4,9-10,14,16H,5-6H2,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid?
[(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid has a molecular weight of 329.15 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-(4-bromophenyl)-5-hydroxy-2-oxopiperidin-3-yl]carbamic acid is sourced from PubChem (CID 137357063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).