(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid

C13H14BrF2N3O3 — CID 122514977

IUPAC(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(Br)ncc2F)N1C(=O)O
InChIInChI=1S/C13H14BrF2N3O3/c1-6-8(15)3-10(19(6)13(21)22)12(20)18-4-7-2-11(14)17-5-9(7)16/h2,5-6,8,10H,3-4H2,1H3,(H,18,20)(H,21,22)/t6-,8+,10-/m0/s1
InChIKeyXGIWCSQHTIIJQJ-IONOHQLYSA-N
MW378.17 g/mol
LogP2.08
Rot. Bonds3

About (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid

(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 122514977) has the molecular formula C13H14BrF2N3O3 and a molecular weight of 378.17 g/mol. Its IUPAC name is (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
PubChem CID122514977
Molecular FormulaC13H14BrF2N3O3
Molecular Weight378.17 g/mol
Exact Mass377.02
IUPAC Name(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(Br)ncc2F)N1C(=O)O
InChIInChI=1S/C13H14BrF2N3O3/c1-6-8(15)3-10(19(6)13(21)22)12(20)18-4-7-2-11(14)17-5-9(7)16/h2,5-6,8,10H,3-4H2,1H3,(H,18,20)(H,21,22)/t6-,8+,10-/m0/s1
InChIKeyXGIWCSQHTIIJQJ-IONOHQLYSA-N
XLogP2.08
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(5-Bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008103
(2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008197
(2S,4R)-2-[(5-bromo-3-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008198
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008279
(2S,4R)-N-((2-bromopyridin-4-yl)methyl)-4-fluoropyrrolidine-2-carboxamide
CID 118008293
Tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008323
(2S,4R)-tert-butyl 2-(((2-bromopyridin-4-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008325
(2S,4R)-N-[(5-bromo-3-pyridyl)methyl]-4-fluoro-pyrrolidine-2-carboxamide
CID 118008437
(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008538
tert-butyl (2S,4R)-2-[(5-bromo-3-pyridyl)methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019979
(2S,4R)-2-[(2-bromo-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439660
(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439728

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid (CID 122514977) is (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(Br)ncc2F)N1C(=O)O.
What is the InChIKey of (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is XGIWCSQHTIIJQJ-IONOHQLYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O3/c1-6-8(15)3-10(19(6)13(21)22)12(20)18-4-7-2-11(14)17-5-9(7)16/h2,5-6,8,10H,3-4H2,1H3,(H,18,20)(H,21,22)/t6-,8+,10-/m0/s1.
What are the key properties of (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid?
(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 378.17 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122514977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).