tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate

C22H33NO4 — CID 58266915

IUPACtert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)CCCC1CN(Cc2ccccc2)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO4/c1-5-26-20(24)13-9-12-18-15-23(14-17-10-7-6-8-11-17)16-19(18)21(25)27-22(2,3)4/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3
InChIKeyXYJXJSPPIROAFT-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.81
Rot. Bonds8

About tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate

tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate (PubChem CID 58266915) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
PubChem CID58266915
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)CCCC1CN(Cc2ccccc2)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO4/c1-5-26-20(24)13-9-12-18-15-23(14-17-10-7-6-8-11-17)16-19(18)21(25)27-22(2,3)4/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3
InChIKeyXYJXJSPPIROAFT-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 4-[(3S,4S)-1-benzyl-4-[[(1R)-1-phenylethyl]amino]pyrrolidin-3-yl]butanoate
CID 141319735
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
CID 58266905
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
CID 71905698
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate (CID 58266915) is tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate is CCOC(=O)CCCC1CN(Cc2ccccc2)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate?
The InChIKey is XYJXJSPPIROAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-5-26-20(24)13-9-12-18-15-23(14-17-10-7-6-8-11-17)16-19(18)21(25)27-22(2,3)4/h6-8,10-11,18-19H,5,9,12-16H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate?
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 58266915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).