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

C17H22BrF2N3O3 — CID 122456000

IUPACtert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](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)/t9-,12+,14-/m0/s1
InChIKeyWEBJJODLWKCMEK-BHYNMZESSA-N
MW434.28 g/mol
LogP3.34
Rot. Bonds3

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

tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122456000) has the molecular formula C17H22BrF2N3O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122456000
Molecular FormulaC17H22BrF2N3O3
Molecular Weight434.28 g/mol
Exact Mass433.08
IUPAC Nametert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](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)/t9-,12+,14-/m0/s1
InChIKeyWEBJJODLWKCMEK-BHYNMZESSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122456000) is tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(Br)c(F)cn2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is WEBJJODLWKCMEK-BHYNMZESSA-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)/t9-,12+,14-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-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 (2S,3R,5S)-5-[(4-bromo-5-fluoro-2-pyridinyl)methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122456000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).