[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C25H30N2O6S — CID 55307708

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C25H30N2O6S/c1-17-5-10-22(13-18(17)2)34(31,32)27-15-21(28)14-23(27)25(30)33-16-19-6-8-20(9-7-19)24(29)26-11-3-4-12-26/h5-10,13,21,23,28H,3-4,11-12,14-16H2,1-2H3
InChIKeyZSSHNZAJIFJJCU-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.41
Rot. Bonds6

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55307708) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55307708
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C25H30N2O6S/c1-17-5-10-22(13-18(17)2)34(31,32)27-15-21(28)14-23(27)25(30)33-16-19-6-8-20(9-7-19)24(29)26-11-3-4-12-26/h5-10,13,21,23,28H,3-4,11-12,14-16H2,1-2H3
InChIKeyZSSHNZAJIFJJCU-UHFFFAOYSA-N
XLogP2.41
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55307708) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cc1C.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZSSHNZAJIFJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-17-5-10-22(13-18(17)2)34(31,32)27-15-21(28)14-23(27)25(30)33-16-19-6-8-20(9-7-19)24(29)26-11-3-4-12-26/h5-10,13,21,23,28H,3-4,11-12,14-16H2,1-2H3.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55307708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).