methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate

C25H31FN2O2 — CID 42863797

IUPACmethyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C25H31FN2O2/c1-30-25(29)28-17-22(24(18-28)21-8-5-9-23(26)15-21)16-27-12-10-20(11-13-27)14-19-6-3-2-4-7-19/h2-9,15,20,22,24H,10-14,16-18H2,1H3
InChIKeyHIWHWZJPDXEOHO-UHFFFAOYSA-N
MW410.53 g/mol
LogP4.56
Rot. Bonds5

About methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate

methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 42863797) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID42863797
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Namemethyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C25H31FN2O2/c1-30-25(29)28-17-22(24(18-28)21-8-5-9-23(26)15-21)16-27-12-10-20(11-13-27)14-19-6-3-2-4-7-19/h2-9,15,20,22,24H,10-14,16-18H2,1H3
InChIKeyHIWHWZJPDXEOHO-UHFFFAOYSA-N
XLogP4.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
[(3S,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991892
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 54327273
cyclopropyl-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 46062807
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
(4-fluorophenyl)-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863808
[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 92992190
2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 20672565
(2R)-2-[(3S,4S)-3-[[4-[(1-benzylcyclopropyl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963376
1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 92992141
1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 46062836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate (CID 42863797) is methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate is COC(=O)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2cccc(F)c2)C1.
What is the InChIKey of methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is HIWHWZJPDXEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-30-25(29)28-17-22(24(18-28)21-8-5-9-23(26)15-21)16-27-12-10-20(11-13-27)14-19-6-3-2-4-7-19/h2-9,15,20,22,24H,10-14,16-18H2,1H3.
What are the key properties of methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate?
methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 410.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 42863797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).