tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C17H23BrFN3O3 — CID 118008333

IUPACtert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCc1cc(Br)cc(CNC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23BrFN3O3/c1-10-5-11(18)6-13(21-10)8-20-15(23)14-7-12(19)9-22(14)16(24)25-17(2,3)4/h5-6,12,14H,7-9H2,1-4H3,(H,20,23)
InChIKeyAKYAMUIQVIEQSO-UHFFFAOYSA-N
MW416.29 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118008333) has the molecular formula C17H23BrFN3O3 and a molecular weight of 416.29 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118008333
Molecular FormulaC17H23BrFN3O3
Molecular Weight416.29 g/mol
Exact Mass415.09
IUPAC Nametert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCc1cc(Br)cc(CNC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23BrFN3O3/c1-10-5-11(18)6-13(21-10)8-20-15(23)14-7-12(19)9-22(14)16(24)25-17(2,3)4/h5-6,12,14H,7-9H2,1-4H3,(H,20,23)
InChIKeyAKYAMUIQVIEQSO-UHFFFAOYSA-N
XLogP3.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10689345, Example 173
CID 122598224
tert-butyl 4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 137633481
tert-butyl N-[[4-bromo-6-(difluoromethyl)pyridin-2-yl]methyl]carbamate
CID 59362334
tert-butyl (3S)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 59406916
tert-butyl (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 89624520
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)-tert-butyl 2-(((4-bromo-6-methylpyridin-2-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008336
tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridyl)methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019908
tert-butyl (2S,4R)-2-[(5-bromo-3-pyridyl)methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019979
(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439728
Tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 122455998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118008333) is tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is Cc1cc(Br)cc(CNC(=O)C2CC(F)CN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is AKYAMUIQVIEQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN3O3/c1-10-5-11(18)6-13(21-10)8-20-15(23)14-7-12(19)9-22(14)16(24)25-17(2,3)4/h5-6,12,14H,7-9H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 416.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118008333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).