methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate

C23H28N2O4S — CID 163846952

IUPACmethyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(N2CCCC2C2CCN(OC(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C23H28N2O4S/c1-16-19(23(27)28-2)15-30-21(16)25-12-6-9-20(25)17-10-13-24(14-11-17)29-22(26)18-7-4-3-5-8-18/h3-5,7-8,15,17,20H,6,9-14H2,1-2H3
InChIKeyORACLZAEBCFPMX-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.30
Rot. Bonds5

About methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate

methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate (PubChem CID 163846952) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
PubChem CID163846952
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(N2CCCC2C2CCN(OC(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C23H28N2O4S/c1-16-19(23(27)28-2)15-30-21(16)25-12-6-9-20(25)17-10-13-24(14-11-17)29-22(26)18-7-4-3-5-8-18/h3-5,7-8,15,17,20H,6,9-14H2,1-2H3
InChIKeyORACLZAEBCFPMX-UHFFFAOYSA-N
XLogP4.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate
CID 121305227
methyl 5-[1-(2,2-dimethylpropanoyloxy)piperidine-4-carbonyl]-4-methylthiophene-3-carboxylate
CID 174782920
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
methyl 3-[(1-benzoyloxypiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 163453538
(1,1-dioxo-1,4-thiazinan-4-yl) benzoate
CID 12708317
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 138982136
(3,3-dimethoxypyrrolidin-1-yl) benzoate
CID 163774543
[4-(benzylsulfamoyl)piperidin-1-yl] benzoate
CID 147007138
methyl 2-[(2S)-2-cyclohexylpyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 164636830
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate (CID 163846952) is methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate is COC(=O)c1csc(N2CCCC2C2CCN(OC(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
The InChIKey is ORACLZAEBCFPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-19(23(27)28-2)15-30-21(16)25-12-6-9-20(25)17-10-13-24(14-11-17)29-22(26)18-7-4-3-5-8-18/h3-5,7-8,15,17,20H,6,9-14H2,1-2H3.
What are the key properties of methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-benzoyloxypiperidin-4-yl)pyrrolidin-1-yl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 163846952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).