(2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide

C12H13BrF2N2O — CID 155268627

IUPAC(2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1NCC[C@@H]1C(=O)Nc1cc(F)c(F)c(Br)c1
InChIInChI=1S/C12H13BrF2N2O/c1-6-8(2-3-16-6)12(18)17-7-4-9(13)11(15)10(14)5-7/h4-6,8,16H,2-3H2,1H3,(H,17,18)/t6-,8-/m0/s1
InChIKeyVNUUEMGIGALKHF-XPUUQOCRSA-N
MW319.15 g/mol
LogP2.66
Rot. Bonds2

About (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide

(2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide (PubChem CID 155268627) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide
PubChem CID155268627
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name(2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1NCC[C@@H]1C(=O)Nc1cc(F)c(F)c(Br)c1
InChIInChI=1S/C12H13BrF2N2O/c1-6-8(2-3-16-6)12(18)17-7-4-9(13)11(15)10(14)5-7/h4-6,8,16H,2-3H2,1H3,(H,17,18)/t6-,8-/m0/s1
InChIKeyVNUUEMGIGALKHF-XPUUQOCRSA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.66
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 (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide (CID 155268627) is (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide is C[C@@H]1NCC[C@@H]1C(=O)Nc1cc(F)c(F)c(Br)c1.
What is the InChIKey of (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide?
The InChIKey is VNUUEMGIGALKHF-XPUUQOCRSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c1-6-8(2-3-16-6)12(18)17-7-4-9(13)11(15)10(14)5-7/h4-6,8,16H,2-3H2,1H3,(H,17,18)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide?
(2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide has a molecular weight of 319.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-bromo-4,5-difluorophenyl)-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 155268627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).