methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C12H13BrFNO5S — CID 44602059

IUPACmethyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO5S/c1-20-12(17)10-5-8(16)6-15(10)21(18,19)11-3-2-7(13)4-9(11)14/h2-4,8,10,16H,5-6H2,1H3/t8-,10+/m0/s1
InChIKeyRNSKOVLMBOIZQS-WCBMZHEXSA-N
MW382.21 g/mol
LogP0.89
Rot. Bonds3

About methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 44602059) has the molecular formula C12H13BrFNO5S and a molecular weight of 382.21 g/mol. Its IUPAC name is methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID44602059
Molecular FormulaC12H13BrFNO5S
Molecular Weight382.21 g/mol
Exact Mass380.97
IUPAC Namemethyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO5S/c1-20-12(17)10-5-8(16)6-15(10)21(18,19)11-3-2-7(13)4-9(11)14/h2-4,8,10,16H,5-6H2,1H3/t8-,10+/m0/s1
InChIKeyRNSKOVLMBOIZQS-WCBMZHEXSA-N
XLogP0.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 44602059) is methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RNSKOVLMBOIZQS-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H13BrFNO5S/c1-20-12(17)10-5-8(16)6-15(10)21(18,19)11-3-2-7(13)4-9(11)14/h2-4,8,10,16H,5-6H2,1H3/t8-,10+/m0/s1.
What are the key properties of methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 382.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44602059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).