(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C20H22BrNO5S — CID 55307644

IUPAC(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2ccccc2Br)cc1C
InChIInChI=1S/C20H22BrNO5S/c1-13-7-8-17(9-14(13)2)28(25,26)22-11-16(23)10-19(22)20(24)27-12-15-5-3-4-6-18(15)21/h3-9,16,19,23H,10-12H2,1-2H3
InChIKeyGFRHSEKUMAZVLU-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.93
Rot. Bonds5

About (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55307644) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55307644
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC Name(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2ccccc2Br)cc1C
InChIInChI=1S/C20H22BrNO5S/c1-13-7-8-17(9-14(13)2)28(25,26)22-11-16(23)10-19(22)20(24)27-12-15-5-3-4-6-18(15)21/h3-9,16,19,23H,10-12H2,1-2H3
InChIKeyGFRHSEKUMAZVLU-UHFFFAOYSA-N
XLogP2.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

quinolin-8-ylmethyl (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 37113779
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55928958
(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55935309
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307726
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926200
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925839
2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 167767672
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55307644) is (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2ccccc2Br)cc1C.
What is the InChIKey of (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GFRHSEKUMAZVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-13-7-8-17(9-14(13)2)28(25,26)22-11-16(23)10-19(22)20(24)27-12-15-5-3-4-6-18(15)21/h3-9,16,19,23H,10-12H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 468.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55307644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).