ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate

C26H34N2O2 — CID 70200252

IUPACethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2CN(Cc3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C26H34N2O2/c1-2-30-26(29)23-13-15-27(16-14-23)18-24-19-28(17-21-9-5-3-6-10-21)20-25(24)22-11-7-4-8-12-22/h3-12,23-25H,2,13-20H2,1H3
InChIKeyWPWORFPVVCFPMH-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.18
Rot. Bonds7

About ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate (PubChem CID 70200252) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate
PubChem CID70200252
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Nameethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2CN(Cc3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C26H34N2O2/c1-2-30-26(29)23-13-15-27(16-14-23)18-24-19-28(17-21-9-5-3-6-10-21)20-25(24)22-11-7-4-8-12-22/h3-12,23-25H,2,13-20H2,1H3
InChIKeyWPWORFPVVCFPMH-UHFFFAOYSA-N
XLogP4.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-4-phenylpiperidine
CID 22116082
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 70273689
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
1-benzyl-3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 42863539
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
CID 120769240

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate (CID 70200252) is ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2CN(Cc3ccccc3)CC2c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate?
The InChIKey is WPWORFPVVCFPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-2-30-26(29)23-13-15-27(16-14-23)18-24-19-28(17-21-9-5-3-6-10-21)20-25(24)22-11-7-4-8-12-22/h3-12,23-25H,2,13-20H2,1H3.
What are the key properties of ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 70200252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).