tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

C17H22BrF2N3O3 — CID 122455998

IUPACtert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(F)CC(C(=O)NCc2cc(Br)c(F)cn2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrF2N3O3/c1-9-12(19)6-14(23(9)16(25)26-17(2,3)4)15(24)22-7-10-5-11(18)13(20)8-21-10/h5,8-9,12,14H,6-7H2,1-4H3,(H,22,24)
InChIKeyWEBJJODLWKCMEK-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122455998) has the molecular formula C17H22BrF2N3O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122455998
Molecular FormulaC17H22BrF2N3O3
Molecular Weight434.28 g/mol
Exact Mass433.08
IUPAC Nametert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESCC1C(F)CC(C(=O)NCc2cc(Br)c(F)cn2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22BrF2N3O3/c1-9-12(19)6-14(23(9)16(25)26-17(2,3)4)15(24)22-7-10-5-11(18)13(20)8-21-10/h5,8-9,12,14H,6-7H2,1-4H3,(H,22,24)
InChIKeyWEBJJODLWKCMEK-UHFFFAOYSA-N
XLogP3.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10689345, Example 173
CID 122598224
tert-butyl (2R,4S)-4-fluoro-2-(3-pyridin-3-ylprop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 126799893
tert-butyl (3S)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 59406916
Tert-butyl 2-[(4-chloropyridin-2-yl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 66832593
tert-butyl (2S)-2-[(4-chloropyridin-2-yl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 68062476
tert-butyl N-[1-(5-bromo-3-fluoro-2-pyridinyl)ethyl]carbamate
CID 68453908
tert-butyl (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 89624520
tert-butyl N-[(1S)-1-(5-bromo-3-fluoropyridin-2-yl)ethyl]carbamate
CID 90451676
tert-butyl N-[(1R)-1-(5-bromo-3-fluoropyridin-2-yl)ethyl]carbamate
CID 91198758
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
Tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122455998) is tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is CC1C(F)CC(C(=O)NCc2cc(Br)c(F)cn2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is WEBJJODLWKCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2N3O3/c1-9-12(19)6-14(23(9)16(25)26-17(2,3)4)15(24)22-7-10-5-11(18)13(20)8-21-10/h5,8-9,12,14H,6-7H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122455998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).