tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate

C18H22BrF2NO4 — CID 159014050

IUPACtert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C18H22BrF2NO4/c1-18(2,3)26-17(24)22-9-12(20)16(25-4)15(22)13(23)8-10-6-5-7-11(19)14(10)21/h5-7,12,15-16H,8-9H2,1-4H3/t12-,15+,16+/m0/s1
InChIKeyJSWAQODPRQGWNH-APHBMKBZSA-N
MW434.28 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate (PubChem CID 159014050) has the molecular formula C18H22BrF2NO4 and a molecular weight of 434.28 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
PubChem CID159014050
Molecular FormulaC18H22BrF2NO4
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Nametert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@@H](C(=O)Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C18H22BrF2NO4/c1-18(2,3)26-17(24)22-9-12(20)16(25-4)15(22)13(23)8-10-6-5-7-11(19)14(10)21/h5-7,12,15-16H,8-9H2,1-4H3/t12-,15+,16+/m0/s1
InChIKeyJSWAQODPRQGWNH-APHBMKBZSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-Tert-butyl 2-methyl 2-(4-bromobenzyl)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 66705632
Methyl 3-bromo-N-(tert-butoxycarbonyl)-6-fluoro-N-methyl-L-phenylalaninate
CID 67186122
Methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
tert-butyl (2S,3S,4S)-4-fluoro-3-methoxy-2-[2-[(1S,2R)-2-phenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
CID 118084063
4-(3-Bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
CID 138680514
4-(5-Bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
CID 138681475
1-O-tert-butyl 2-O-methyl (2S)-4-[2-[4-bromo-2-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1,2-dicarboxylate
CID 141642694
Ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate
CID 151952683
1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate
CID 153423225
tert-butyl (4S)-4-(5-bromo-2-fluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 154638332
tert-butyl (4R)-4-(3-bromo-2,6-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 154638350
(4R)-4-(3-bromo-2,6-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 154638360

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate (CID 159014050) is tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate is CO[C@H]1[C@@H](C(=O)Cc2cccc(Br)c2F)N(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is JSWAQODPRQGWNH-APHBMKBZSA-N. The full InChI is InChI=1S/C18H22BrF2NO4/c1-18(2,3)26-17(24)22-9-12(20)16(25-4)15(22)13(23)8-10-6-5-7-11(19)14(10)21/h5-7,12,15-16H,8-9H2,1-4H3/t12-,15+,16+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159014050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).