methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate

C20H28N2O7S — CID 51513351

IUPACmethyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C20H28N2O7S/c1-27-17-7-6-15(13-18(17)28-2)30(25,26)21-11-8-14(9-12-21)19(23)22-10-4-5-16(22)20(24)29-3/h6-7,13-14,16H,4-5,8-12H2,1-3H3/t16-/m1/s1
InChIKeyUXLQHXVWYBASAB-MRXNPFEDSA-N
MW440.52 g/mol
LogP1.27
Rot. Bonds6

About methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 51513351) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID51513351
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC Namemethyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C20H28N2O7S/c1-27-17-7-6-15(13-18(17)28-2)30(25,26)21-11-8-14(9-12-21)19(23)22-10-4-5-16(22)20(24)29-3/h6-7,13-14,16H,4-5,8-12H2,1-3H3/t16-/m1/s1
InChIKeyUXLQHXVWYBASAB-MRXNPFEDSA-N
XLogP1.27
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1326017
N-(4-acetamidophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2941914
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(3,4-dimethoxyphenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 27256239
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088320
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 1088323
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 1088318

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate (CID 51513351) is methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is UXLQHXVWYBASAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N2O7S/c1-27-17-7-6-15(13-18(17)28-2)30(25,26)21-11-8-14(9-12-21)19(23)22-10-4-5-16(22)20(24)29-3/h6-7,13-14,16H,4-5,8-12H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 51513351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).