[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid

C12H11BrF2N2O3 — CID 155415178

IUPAC[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2ccc(Br)c(F)c2F)C1=O
InChIInChI=1S/C12H11BrF2N2O3/c13-6-3-4-8(10(15)9(6)14)17-5-1-2-7(11(17)18)16-12(19)20/h3-4,7,16H,1-2,5H2,(H,19,20)
InChIKeyGQPQYDOLNRBQFE-UHFFFAOYSA-N
MW349.13 g/mol
LogP2.49
Rot. Bonds2

About [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid

[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid (PubChem CID 155415178) has the molecular formula C12H11BrF2N2O3 and a molecular weight of 349.13 g/mol. Its IUPAC name is [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid
PubChem CID155415178
Molecular FormulaC12H11BrF2N2O3
Molecular Weight349.13 g/mol
Exact Mass347.99
IUPAC Name[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCCN(c2ccc(Br)c(F)c2F)C1=O
InChIInChI=1S/C12H11BrF2N2O3/c13-6-3-4-8(10(15)9(6)14)17-5-1-2-7(11(17)18)16-12(19)20/h3-4,7,16H,1-2,5H2,(H,19,20)
InChIKeyGQPQYDOLNRBQFE-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid?
The IUPAC name of [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid (CID 155415178) is [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid?
The canonical SMILES for [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid is O=C(O)NC1CCCN(c2ccc(Br)c(F)c2F)C1=O.
What is the InChIKey of [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid?
The InChIKey is GQPQYDOLNRBQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O3/c13-6-3-4-8(10(15)9(6)14)17-5-1-2-7(11(17)18)16-12(19)20/h3-4,7,16H,1-2,5H2,(H,19,20).
What are the key properties of [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid?
[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid has a molecular weight of 349.13 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid is sourced from PubChem (CID 155415178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).