1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate

C18H23BrFNO5 — CID 177365321

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrFNO5/c1-17(2,3)26-16(24)21-10-12(22)9-18(21,15(23)25-4)8-11-5-6-14(20)13(19)7-11/h5-7,12,22H,8-10H2,1-4H3/t12-,18-/m0/s1
InChIKeyOAYGWVKQZRVVPG-SGTLLEGYSA-N
MW432.29 g/mol
LogP3.04
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 177365321) has the molecular formula C18H23BrFNO5 and a molecular weight of 432.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID177365321
Molecular FormulaC18H23BrFNO5
Molecular Weight432.29 g/mol
Exact Mass431.07
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrFNO5/c1-17(2,3)26-16(24)21-10-12(22)9-18(21,15(23)25-4)8-11-5-6-14(20)13(19)7-11/h5-7,12,22H,8-10H2,1-4H3/t12-,18-/m0/s1
InChIKeyOAYGWVKQZRVVPG-SGTLLEGYSA-N
XLogP3.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(S)-1-(tert-Butoxycarbonyl)-2-(3-fluorobenzyl)pyrrolidine-2-carboxylic acid
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2-O-[2-(4-bromophenyl)ethyl] 1-O-tert-butyl 4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 151011450
1-O-tert-butyl 2-O-methyl (2S)-4-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 177365321) is 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is OAYGWVKQZRVVPG-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H23BrFNO5/c1-17(2,3)26-16(24)21-10-12(22)9-18(21,15(23)25-4)8-11-5-6-14(20)13(19)7-11/h5-7,12,22H,8-10H2,1-4H3/t12-,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 432.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-2-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).