methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate

C12H14BrNO5S — CID 67614287

IUPACmethyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccc(Br)cc2)CCCN1O
InChIInChI=1S/C12H14BrNO5S/c1-19-11(15)12(7-2-8-14(12)16)20(17,18)10-5-3-9(13)4-6-10/h3-6,16H,2,7-8H2,1H3/t12-/m1/s1
InChIKeyBTAXZAZNTTYURQ-GFCCVEGCSA-N
MW364.22 g/mol
LogP1.58
Rot. Bonds3

About methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate

methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate (PubChem CID 67614287) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate
PubChem CID67614287
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Namemethyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(S(=O)(=O)c2ccc(Br)cc2)CCCN1O
InChIInChI=1S/C12H14BrNO5S/c1-19-11(15)12(7-2-8-14(12)16)20(17,18)10-5-3-9(13)4-6-10/h3-6,16H,2,7-8H2,1H3/t12-/m1/s1
InChIKeyBTAXZAZNTTYURQ-GFCCVEGCSA-N
XLogP1.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate (CID 67614287) is methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@]1(S(=O)(=O)c2ccc(Br)cc2)CCCN1O.
What is the InChIKey of methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BTAXZAZNTTYURQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-19-11(15)12(7-2-8-14(12)16)20(17,18)10-5-3-9(13)4-6-10/h3-6,16H,2,7-8H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate?
methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate has a molecular weight of 364.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-bromophenyl)sulfonyl-1-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67614287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).