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

C16H21BrFN3O3 — CID 118008323

IUPACtert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1ccnc(Br)c1
InChIInChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-9-11(18)7-12(21)14(22)20-8-10-4-5-19-13(17)6-10/h4-6,11-12H,7-9H2,1-3H3,(H,20,22)
InChIKeyNVPOOHJRQKPWTJ-UHFFFAOYSA-N
MW402.26 g/mol
LogP2.81
Rot. Bonds3

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

tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118008323) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118008323
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Nametert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1ccnc(Br)c1
InChIInChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-9-11(18)7-12(21)14(22)20-8-10-4-5-19-13(17)6-10/h4-6,11-12H,7-9H2,1-3H3,(H,20,22)
InChIKeyNVPOOHJRQKPWTJ-UHFFFAOYSA-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

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-pyridin-3-ylpropyl)pyrrolidine-2-carboxamide
CID 9798937
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide
CID 44182272
(S)-N-(pyridin-4-ylmethyl)-1-((S)-pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide dihydrochloride
CID 53300643
(S)-tert-butyl 2-((S)-2-((pyridin-4-ylmethyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 50944130
US10689345, Example 173
CID 122598224
tert-butyl N-[2-(2-bromopyridin-4-yl)ethyl]carbamate
CID 165935017
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide
CID 25241634
tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 73292698
(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 75411375
(2S)-1-methyl-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 172435695
(S)-N-methyl-N-(pyridin-4-ylmethyl)-1-((S)-pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide hydrochloride
CID 53300569
(S)-N-(pyridin-4-ylmethyl)-1-((R)-pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide dihydrochloride
CID 53300642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118008323) is tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1C(=O)NCc1ccnc(Br)c1.
What is the InChIKey of tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is NVPOOHJRQKPWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-16(2,3)24-15(23)21-9-11(18)7-12(21)14(22)20-8-10-4-5-19-13(17)6-10/h4-6,11-12H,7-9H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(2-bromo-4-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 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118008323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).