(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C12H13BrFNO4S — CID 122104082

IUPAC(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Br)ccc2F)C[C@H]1C(=O)O
InChIInChI=1S/C12H13BrFNO4S/c1-7-5-15(6-9(7)12(16)17)20(18,19)11-4-8(13)2-3-10(11)14/h2-4,7,9H,5-6H2,1H3,(H,16,17)/t7-,9-/m1/s1
InChIKeyHVBCVEQLYGJXNK-VXNVDRBHSA-N
MW366.21 g/mol
LogP1.93
Rot. Bonds3

About (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104082) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104082
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Name(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Br)ccc2F)C[C@H]1C(=O)O
InChIInChI=1S/C12H13BrFNO4S/c1-7-5-15(6-9(7)12(16)17)20(18,19)11-4-8(13)2-3-10(11)14/h2-4,7,9H,5-6H2,1H3,(H,16,17)/t7-,9-/m1/s1
InChIKeyHVBCVEQLYGJXNK-VXNVDRBHSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103977
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977313
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104156
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122104082) is (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)c2cc(Br)ccc2F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HVBCVEQLYGJXNK-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H13BrFNO4S/c1-7-5-15(6-9(7)12(16)17)20(18,19)11-4-8(13)2-3-10(11)14/h2-4,7,9H,5-6H2,1H3,(H,16,17)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 366.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).