[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C22H25ClN2O6S — CID 41183841

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H25ClN2O6S/c1-4-9-24-14(2)10-19(15(24)3)21(27)13-31-22(28)20-11-17(26)12-25(20)32(29,30)18-7-5-16(23)6-8-18/h4-8,10,17,20,26H,1,9,11-13H2,2-3H3/t17-,20+/m1/s1
InChIKeyVDWLNYSXROGNBR-XLIONFOSSA-N
MW480.97 g/mol
LogP2.49
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 41183841) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID41183841
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H25ClN2O6S/c1-4-9-24-14(2)10-19(15(24)3)21(27)13-31-22(28)20-11-17(26)12-25(20)32(29,30)18-7-5-16(23)6-8-18/h4-8,10,17,20,26H,1,9,11-13H2,2-3H3/t17-,20+/m1/s1
InChIKeyVDWLNYSXROGNBR-XLIONFOSSA-N
XLogP2.49
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 7041899
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944215
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 3928171
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2481818
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3437214
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 98364057
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512190

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 41183841) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VDWLNYSXROGNBR-XLIONFOSSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-4-9-24-14(2)10-19(15(24)3)21(27)13-31-22(28)20-11-17(26)12-25(20)32(29,30)18-7-5-16(23)6-8-18/h4-8,10,17,20,26H,1,9,11-13H2,2-3H3/t17-,20+/m1/s1.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 480.97 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 41183841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).