methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate

C11H12BrFN2O2 — CID 154635467

IUPACmethyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(Br)c(F)n2)C1
InChIInChI=1S/C11H12BrFN2O2/c1-17-11(16)7-4-5-15(6-7)9-3-2-8(12)10(13)14-9/h2-3,7H,4-6H2,1H3/t7-/m0/s1
InChIKeyHSSANRUNGXBBKZ-ZETCQYMHSA-N
MW303.13 g/mol
LogP1.98
Rot. Bonds2

About methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate

methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate (PubChem CID 154635467) has the molecular formula C11H12BrFN2O2 and a molecular weight of 303.13 g/mol. Its IUPAC name is methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
PubChem CID154635467
Molecular FormulaC11H12BrFN2O2
Molecular Weight303.13 g/mol
Exact Mass302.01
IUPAC Namemethyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(Br)c(F)n2)C1
InChIInChI=1S/C11H12BrFN2O2/c1-17-11(16)7-4-5-15(6-7)9-3-2-8(12)10(13)14-9/h2-3,7H,4-6H2,1H3/t7-/m0/s1
InChIKeyHSSANRUNGXBBKZ-ZETCQYMHSA-N
XLogP1.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(6-fluoropyrazin-2-yl)pyrrolidine-3-carboxylate
CID 154635452
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
methyl 1-(5-carbamoyl-2-pyridinyl)pyrrolidine-3-carboxylate
CID 78984051
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
methyl 1-(6-methylpyridazin-3-yl)piperidine-3-carboxylate
CID 116972483
methyl (3R)-1-(2-fluoro-4-pyridinyl)pyrrolidine-3-carboxylate
CID 129497903
methyl 1-(6-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113331246
methyl 1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 115538400
methyl 1-(6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 62007370
methyl N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 113413422
methyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 112731117
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate (CID 154635467) is methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(c2ccc(Br)c(F)n2)C1.
What is the InChIKey of methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
The InChIKey is HSSANRUNGXBBKZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrFN2O2/c1-17-11(16)7-4-5-15(6-7)9-3-2-8(12)10(13)14-9/h2-3,7H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate?
methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate has a molecular weight of 303.13 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(5-bromo-6-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 154635467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).