ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate

C20H29N3O5S — CID 42956034

IUPACethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O5S/c1-2-28-20(25)18-9-6-12-23(18)29(26,27)22-13-10-17(11-14-22)19(24)21-15-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,24)
InChIKeySOFWTIRLWJCEQJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.29
Rot. Bonds7

About ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate

ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 42956034) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
PubChem CID42956034
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nameethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O5S/c1-2-28-20(25)18-9-6-12-23(18)29(26,27)22-13-10-17(11-14-22)19(24)21-15-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,24)
InChIKeySOFWTIRLWJCEQJ-UHFFFAOYSA-N
XLogP1.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 97184210
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
N-[(4-ethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3445741
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
ethyl (2R)-1-thiomorpholin-4-ylsulfonylpiperidine-2-carboxylate
CID 94810365
N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 20968119
ethyl 1-(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylpiperidine-4-carboxylate
CID 56899189
ethyl 4-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415
ethyl (3R)-1-[(2R)-2-phenylpyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 34052695
benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate
CID 70127873
N-benzyl-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-4-carboxamide
CID 46613222

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate (CID 42956034) is ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is SOFWTIRLWJCEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-2-28-20(25)18-9-6-12-23(18)29(26,27)22-13-10-17(11-14-22)19(24)21-15-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,24).
What are the key properties of ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate?
ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42956034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).