methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate

C12H13BrFNO3S — CID 68783110

IUPACmethyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](F)CN1S(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrFNO3S/c1-18-12(16)11-6-9(14)7-15(11)19(17)10-4-2-8(13)3-5-10/h2-5,9,11H,6-7H2,1H3/t9-,11-,19?/m1/s1
InChIKeyKYBVETPRQAJOQX-DRCIKPFYSA-N
MW350.21 g/mol
LogP2.06
Rot. Bonds3

About methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate

methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 68783110) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID68783110
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Namemethyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](F)CN1S(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrFNO3S/c1-18-12(16)11-6-9(14)7-15(11)19(17)10-4-2-8(13)3-5-10/h2-5,9,11H,6-7H2,1H3/t9-,11-,19?/m1/s1
InChIKeyKYBVETPRQAJOQX-DRCIKPFYSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 770856
CID 5184191
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CID 18770177
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CID 25627159
CID 25627159
CID 68779867
CID 68779867
CID 68779868
CID 68779868
CID 68784263
CID 68784263
CID 68786133
CID 68786133

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate (CID 68783110) is methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](F)CN1S(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is KYBVETPRQAJOQX-DRCIKPFYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c1-18-12(16)11-6-9(14)7-15(11)19(17)10-4-2-8(13)3-5-10/h2-5,9,11H,6-7H2,1H3/t9-,11-,19?/m1/s1.
What are the key properties of methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 350.21 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 68783110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).