methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate

C22H27FN2O2S — CID 18364738

IUPACmethyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C22H27FN2O2S/c1-27-22(26)25-13-19(21(14-25)18-8-11-28-15-18)12-24-9-6-17(7-10-24)16-2-4-20(23)5-3-16/h2-5,8,11,15,17,19,21H,6-7,9-10,12-14H2,1H3
InChIKeySKXJRHKCRNKIDO-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.55
Rot. Bonds4

About methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate

methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate (PubChem CID 18364738) has the molecular formula C22H27FN2O2S and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
PubChem CID18364738
Molecular FormulaC22H27FN2O2S
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Namemethyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C22H27FN2O2S/c1-27-22(26)25-13-19(21(14-25)18-8-11-28-15-18)12-24-9-6-17(7-10-24)16-2-4-20(23)5-3-16/h2-5,8,11,15,17,19,21H,6-7,9-10,12-14H2,1H3
InChIKeySKXJRHKCRNKIDO-UHFFFAOYSA-N
XLogP4.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 46063101
N-{[4-(3-Fluorophenyl)-1-[(thiophen-2-YL)methyl]pyrrolidin-3-YL]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071805
N-{[4-(3-Fluorophenyl)-1-[(3-methylthiophen-2-YL)methyl]pyrrolidin-3-YL]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071806
N-{[4-(3-Fluorophenyl)-1-(3-thienylmethyl)tetrahydro-1H-pyrrol-3-YL]methyl}-N-(2-methoxyethyl)-2-methylpropanamide
CID 46071810
N-[[4-(3-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(2-methoxyethyl)acetamide
CID 46071826
1-[(3S,3AS,7AR)-3-(4-Fluorophenyl)-5-(thiophen-3-ylmethyl)-hexahydro-2H-pyrrolo[3,2-C]pyridin-1-YL]-2-methylpropan-1-one
CID 92553171
4-[4-[(4-Fluorophenyl)-(4-methylthiophen-2-yl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 9913861
Ethyl 4-[4-(5-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 10453011
1-allyl-3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(RS)-(3-thienyl)pyrrolidine
CID 18364713
3-(RS)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(RS)-(3-thienyl)pyrrolidine
CID 18364725
Propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
CID 18364761
1-[3-[[4-(4-Fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]ethanone
CID 18364908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate (CID 18364738) is methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate is COC(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
The InChIKey is SKXJRHKCRNKIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2S/c1-27-22(26)25-13-19(21(14-25)18-8-11-28-15-18)12-24-9-6-17(7-10-24)16-2-4-20(23)5-3-16/h2-5,8,11,15,17,19,21H,6-7,9-10,12-14H2,1H3.
What are the key properties of methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 18364738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).