1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate

C26H35FN2O2 — CID 142014928

IUPAC1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate
SMILESCCOC=O.Fc1ccc(C2CCN(C[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C23H29FN2.C3H6O2/c24-23-8-6-21(7-9-23)22-11-14-25(15-12-22)17-20-10-13-26(18-20)16-19-4-2-1-3-5-19;1-2-5-3-4/h1-9,20,22H,10-18H2;3H,2H2,1H3/t20-;/m1./s1
InChIKeyZHUAKBKFINKGTQ-VEIFNGETSA-N
MW426.58 g/mol
LogP4.71
Rot. Bonds7

About 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate

1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate (PubChem CID 142014928) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate.

Molecular Properties

Compound Name1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate
PubChem CID142014928
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC Name1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate
SMILESCCOC=O.Fc1ccc(C2CCN(C[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C23H29FN2.C3H6O2/c24-23-8-6-21(7-9-23)22-11-14-25(15-12-22)17-20-10-13-26(18-20)16-19-4-2-1-3-5-19;1-2-5-3-4/h1-9,20,22H,10-18H2;3H,2H2,1H3/t20-;/m1./s1
InChIKeyZHUAKBKFINKGTQ-VEIFNGETSA-N
XLogP4.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate?
The IUPAC name of 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate (CID 142014928) is 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate.
What is the SMILES notation for 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate?
The canonical SMILES for 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate is CCOC=O.Fc1ccc(C2CCN(C[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1.
What is the InChIKey of 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate?
The InChIKey is ZHUAKBKFINKGTQ-VEIFNGETSA-N. The full InChI is InChI=1S/C23H29FN2.C3H6O2/c24-23-8-6-21(7-9-23)22-11-14-25(15-12-22)17-20-10-13-26(18-20)16-19-4-2-1-3-5-19;1-2-5-3-4/h1-9,20,22H,10-18H2;3H,2H2,1H3/t20-;/m1./s1.
What are the key properties of 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate?
1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate has a molecular weight of 426.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine;ethyl formate is sourced from PubChem (CID 142014928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).