[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate

C25H39NO6 — CID 71905698

IUPAC[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)CCCOCC
InChIInChI=1S/C25H39NO6/c1-3-29-14-8-12-24(27)31-19-22-17-26(16-21-10-6-5-7-11-21)18-23(22)20-32-25(28)13-9-15-30-4-2/h5-7,10-11,22-23H,3-4,8-9,12-20H2,1-2H3
InChIKeySRYZAWZGCOWURI-UHFFFAOYSA-N
MW449.59 g/mol
LogP3.45
Rot. Bonds16

About [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate

[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate (PubChem CID 71905698) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate.

Molecular Properties

Compound Name[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
PubChem CID71905698
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
SMILESCCOCCCC(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)CCCOCC
InChIInChI=1S/C25H39NO6/c1-3-29-14-8-12-24(27)31-19-22-17-26(16-21-10-6-5-7-11-21)18-23(22)20-32-25(28)13-9-15-30-4-2/h5-7,10-11,22-23H,3-4,8-9,12-20H2,1-2H3
InChIKeySRYZAWZGCOWURI-UHFFFAOYSA-N
XLogP3.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
CID 75395316
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915
ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate
CID 141319735
ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
[1-benzyl-4-[(1-methylpyrrole-2-carbonyl)oxymethyl]pyrrolidin-3-yl]methyl 1-methylpyrrole-2-carboxylate
CID 75395315
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate?
The IUPAC name of [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate (CID 71905698) is [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate.
What is the SMILES notation for [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate?
The canonical SMILES for [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate is CCOCCCC(=O)OCC1CN(Cc2ccccc2)CC1COC(=O)CCCOCC.
What is the InChIKey of [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate?
The InChIKey is SRYZAWZGCOWURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO6/c1-3-29-14-8-12-24(27)31-19-22-17-26(16-21-10-6-5-7-11-21)18-23(22)20-32-25(28)13-9-15-30-4-2/h5-7,10-11,22-23H,3-4,8-9,12-20H2,1-2H3.
What are the key properties of [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate?
[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate has a molecular weight of 449.59 g/mol, XLogP of 3.45, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate is sourced from PubChem (CID 71905698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).