(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide

C13H16BrFN2O2 — CID 128979806

IUPAC(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C13H16BrFN2O2/c1-19-10-5-12(13(16)18)17(7-10)6-8-4-9(15)2-3-11(8)14/h2-4,10,12H,5-7H2,1H3,(H2,16,18)/t10-,12-/m0/s1
InChIKeyNZJALFMNWGUWEZ-JQWIXIFHSA-N
MW331.19 g/mol
LogP1.66
Rot. Bonds4

About (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128979806) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID128979806
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C13H16BrFN2O2/c1-19-10-5-12(13(16)18)17(7-10)6-8-4-9(15)2-3-11(8)14/h2-4,10,12H,5-7H2,1H3,(H2,16,18)/t10-,12-/m0/s1
InChIKeyNZJALFMNWGUWEZ-JQWIXIFHSA-N
XLogP1.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-[(5-bromo-2-chlorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128979984
(2S,4S)-1-[(2-ethylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128982159
(2S,4S)-4-methoxy-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 128979840
[1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypiperidin-2-yl]methanamine
CID 112622737
(2S,4S)-4-methoxy-1-[(2-methoxy-5-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 128980047
(2S,4S)-4-methoxy-1-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 128979723
(2S,4R)-1-[(5-bromo-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 138013376
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
(2S,4S)-1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983598
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786063
(2S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128980014
(2S,4S)-4-methoxy-1-[(1-methylbenzimidazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 128979751

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide (CID 128979806) is (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(Cc2cc(F)ccc2Br)C1.
What is the InChIKey of (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is NZJALFMNWGUWEZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-19-10-5-12(13(16)18)17(7-10)6-8-4-9(15)2-3-11(8)14/h2-4,10,12H,5-7H2,1H3,(H2,16,18)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 331.19 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128979806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).