(2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C12H13BrF2N2O2 — CID 122146986

IUPAC(2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(F)cc(Br)c1F)N1CCC[C@@H]1CO
InChIInChI=1S/C12H13BrF2N2O2/c13-9-4-7(14)5-10(11(9)15)16-12(19)17-3-1-2-8(17)6-18/h4-5,8,18H,1-3,6H2,(H,16,19)/t8-/m1/s1
InChIKeyGXCUGYMYZQDABI-MRVPVSSYSA-N
MW335.15 g/mol
LogP2.72
Rot. Bonds2

About (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 122146986) has the molecular formula C12H13BrF2N2O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID122146986
Molecular FormulaC12H13BrF2N2O2
Molecular Weight335.15 g/mol
Exact Mass334.01
IUPAC Name(2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(F)cc(Br)c1F)N1CCC[C@@H]1CO
InChIInChI=1S/C12H13BrF2N2O2/c13-9-4-7(14)5-10(11(9)15)16-12(19)17-3-1-2-8(17)6-18/h4-5,8,18H,1-3,6H2,(H,16,19)/t8-/m1/s1
InChIKeyGXCUGYMYZQDABI-MRVPVSSYSA-N
XLogP2.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62812905
4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409900
(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
N-(2-bromo-4,6-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 71985260
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
2-[1-[(2,4-dibromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61476008

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 122146986) is (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1cc(F)cc(Br)c1F)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is GXCUGYMYZQDABI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O2/c13-9-4-7(14)5-10(11(9)15)16-12(19)17-3-1-2-8(17)6-18/h4-5,8,18H,1-3,6H2,(H,16,19)/t8-/m1/s1.
What are the key properties of (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 335.15 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 122146986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).