tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate

C16H21BrFN3O3 — CID 126643499

IUPACtert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](C)(F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-9-16(4,18)8-10(21)13(22)20-12-7-5-6-11(17)19-12/h5-7,10H,8-9H2,1-4H3,(H,19,20,22)/t10-,16+/m0/s1
InChIKeyFLSXXUHGZNPTOE-MGPLVRAMSA-N
MW402.26 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate (PubChem CID 126643499) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
PubChem CID126643499
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](C)(F)C[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-9-16(4,18)8-10(21)13(22)20-12-7-5-6-11(17)19-12/h5-7,10H,8-9H2,1-4H3,(H,19,20,22)/t10-,16+/m0/s1
InChIKeyFLSXXUHGZNPTOE-MGPLVRAMSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 135360717
tert-butyl (1R,2S,5S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126623532
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827
2-O-benzyl 1-O-tert-butyl (4R)-4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
CID 126642822
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
CID 135178980
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
(2S,4R)-N-(6-bromopyrazin-2-yl)-1-tert-butyl-4-fluoro-4-methylpyrrolidine-2-carboxamide
CID 175857422
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71725570
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate
CID 166558863
tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
CID 130300245
N-(6-bromo-2-pyridinyl)-4,4-dimethylpyrrolidine-2-carboxamide
CID 166772445

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate (CID 126643499) is tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@](C)(F)C[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
The InChIKey is FLSXXUHGZNPTOE-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-15(2,3)24-14(23)21-9-16(4,18)8-10(21)13(22)20-12-7-5-6-11(17)19-12/h5-7,10H,8-9H2,1-4H3,(H,19,20,22)/t10-,16+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate has a molecular weight of 402.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 126643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).