tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C16H21BrFN3O3 — CID 118019979

IUPACtert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cncc(Br)c1
InChIInChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-9-12(18)5-13(21)14(22)20-7-10-4-11(17)8-19-6-10/h4,6,8,12-13H,5,7,9H2,1-3H3,(H,20,22)/t12-,13+/m1/s1
InChIKeyOEGKRKHWNUQNRQ-OLZOCXBDSA-N
MW402.26 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118019979) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118019979
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cncc(Br)c1
InChIInChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-9-12(18)5-13(21)14(22)20-7-10-4-11(17)8-19-6-10/h4,6,8,12-13H,5,7,9H2,1-3H3,(H,20,22)/t12-,13+/m1/s1
InChIKeyOEGKRKHWNUQNRQ-OLZOCXBDSA-N
XLogP2.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-BOC-aminomethyl)-5-bromopyridine
CID 46739290
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide
CID 44182272
tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 75384597
US10689345, Example 173
CID 122598224
5-Bromo-N-(2-(pyrrolidin-1-yl)propyl)nicotinamide
CID 47031092
(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 75411375
1-(5-bromopyridine-3-carbonyl)-2-methyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 49778196
US20240336610, Example 11
CID 167451207
5-Bromo-N-((1-ethylpyrrolidin-2-yl)methyl)nicotinamide
CID 60404087
tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 126799893
2-[(5-Bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008103
(2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008197

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118019979) is tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cncc(Br)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OEGKRKHWNUQNRQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-9-12(18)5-13(21)14(22)20-7-10-4-11(17)8-19-6-10/h4,6,8,12-13H,5,7,9H2,1-3H3,(H,20,22)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 402.26 g/mol, XLogP of 2.81, 3 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-[(5-bromo-3-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118019979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).