propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate

C24H31FN2O2S — CID 18364761

IUPACpropan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C24H31FN2O2S/c1-17(2)29-24(28)27-14-21(23(15-27)20-9-12-30-16-20)13-26-10-7-19(8-11-26)18-3-5-22(25)6-4-18/h3-6,9,12,16-17,19,21,23H,7-8,10-11,13-15H2,1-2H3
InChIKeyMQSCNEOFJXPFGQ-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.33
Rot. Bonds5

About propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate

propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate (PubChem CID 18364761) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
PubChem CID18364761
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Namepropan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C24H31FN2O2S/c1-17(2)29-24(28)27-14-21(23(15-27)20-9-12-30-16-20)13-26-10-7-19(8-11-26)18-3-5-22(25)6-4-18/h3-6,9,12,16-17,19,21,23H,7-8,10-11,13-15H2,1-2H3
InChIKeyMQSCNEOFJXPFGQ-UHFFFAOYSA-N
XLogP5.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US11142526, Example 43
CID 137533066
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
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
Methyl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate
CID 18364738
1-[3-[[4-(4-Fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]ethanone
CID 18364908
1-Allyl-3-(R)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(R)-(3-thienyl)pyrrolidine
CID 20694312
1-Methoxycarbonyl-3-(R)-(4-(4-fluorophenyl)piperidinylmethyl)-4-(R)-(3-thienyl)pyrrolidine
CID 20694319
Tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)-2,6-dimethylpiperidine-1-carboxylate
CID 57639217

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate (CID 18364761) is propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate is CC(C)OC(=O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
The InChIKey is MQSCNEOFJXPFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-17(2)29-24(28)27-14-21(23(15-27)20-9-12-30-16-20)13-26-10-7-19(8-11-26)18-3-5-22(25)6-4-18/h3-6,9,12,16-17,19,21,23H,7-8,10-11,13-15H2,1-2H3.
What are the key properties of propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate?
propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 18364761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).