2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid

C14H17BrFN3O4 — CID 135318592

IUPAC2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOCC1(F)CC(C(=O)Nc2nc(Br)ccc2C)N(C(=O)O)C1
InChIInChI=1S/C14H17BrFN3O4/c1-8-3-4-10(15)17-11(8)18-12(20)9-5-14(16,7-23-2)6-19(9)13(21)22/h3-4,9H,5-7H2,1-2H3,(H,21,22)(H,17,18,20)
InChIKeySSQCRFKNBCUELI-UHFFFAOYSA-N
MW390.21 g/mol
LogP2.20
Rot. Bonds4

About 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid

2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 135318592) has the molecular formula C14H17BrFN3O4 and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID135318592
Molecular FormulaC14H17BrFN3O4
Molecular Weight390.21 g/mol
Exact Mass389.04
IUPAC Name2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOCC1(F)CC(C(=O)Nc2nc(Br)ccc2C)N(C(=O)O)C1
InChIInChI=1S/C14H17BrFN3O4/c1-8-3-4-10(15)17-11(8)18-12(20)9-5-14(16,7-23-2)6-19(9)13(21)22/h3-4,9H,5-7H2,1-2H3,(H,21,22)(H,17,18,20)
InChIKeySSQCRFKNBCUELI-UHFFFAOYSA-N
XLogP2.20
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163895796
(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 126623292
tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 162721442
tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 126670678
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752
tert-butyl (3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170086408
tert-butyl (1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420417
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 170083087
(3S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 135318621
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420531
5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318139
tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 147143409

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid (CID 135318592) is 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid is COCC1(F)CC(C(=O)Nc2nc(Br)ccc2C)N(C(=O)O)C1.
What is the InChIKey of 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is SSQCRFKNBCUELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O4/c1-8-3-4-10(15)17-11(8)18-12(20)9-5-14(16,7-23-2)6-19(9)13(21)22/h3-4,9H,5-7H2,1-2H3,(H,21,22)(H,17,18,20).
What are the key properties of 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid?
2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 390.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135318592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).