(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C12H12BrClFN3O3 — CID 118008279

IUPAC(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12BrClFN3O3/c13-9-1-6(2-10(14)17-9)4-16-11(19)8-3-7(15)5-18(8)12(20)21/h1-2,7-8H,3-5H2,(H,16,19)(H,20,21)/t7-,8+/m1/s1
InChIKeyAJIPBAUULZHXRH-SFYZADRCSA-N
MW380.60 g/mol
LogP2.20
Rot. Bonds3

About (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008279) has the molecular formula C12H12BrClFN3O3 and a molecular weight of 380.60 g/mol. Its IUPAC name is (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008279
Molecular FormulaC12H12BrClFN3O3
Molecular Weight380.60 g/mol
Exact Mass378.97
IUPAC Name(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H12BrClFN3O3/c13-9-1-6(2-10(14)17-9)4-16-11(19)8-3-7(15)5-18(8)12(20)21/h1-2,7-8H,3-5H2,(H,16,19)(H,20,21)/t7-,8+/m1/s1
InChIKeyAJIPBAUULZHXRH-SFYZADRCSA-N
XLogP2.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 52.20
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

(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008086
Tert-butyl 2-[(2,6-dichloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008252
(2S,4R)-tert-butyl 2-(((2,6-dichloropyridin-4-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008253
(2S,4R)-N-((2-bromopyridin-4-yl)methyl)-4-fluoropyrrolidine-2-carboxamide
CID 118008293
(2S,4R)-N-[(2-chloro-4-pyridyl)methyl]-4-fluoro-pyrrolidine-2-carboxamide
CID 118008319
(2S,4R)-2-[(2-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008356
(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008538
(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118008725
tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridyl)methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019908
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439675
(2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122455866
(2S,3R,5S)-5-[(2-bromo-5-fluoro-4-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylic acid
CID 122514977

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008279) is (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NCc1cc(Cl)nc(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is AJIPBAUULZHXRH-SFYZADRCSA-N. The full InChI is InChI=1S/C12H12BrClFN3O3/c13-9-1-6(2-10(14)17-9)4-16-11(19)8-3-7(15)5-18(8)12(20)21/h1-2,7-8H,3-5H2,(H,16,19)(H,20,21)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 380.60 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).