tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate

C20H31NO2 — CID 58266905

IUPACtert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
SMILESCCC1CN(Cc2ccccc2)CC1CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO2/c1-5-17-14-21(13-16-9-7-6-8-10-16)15-18(17)11-12-19(22)23-20(2,3)4/h6-10,17-18H,5,11-15H2,1-4H3
InChIKeyIFOONQFMXYDVFH-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate

tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate (PubChem CID 58266905) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
PubChem CID58266905
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Nametert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
SMILESCCC1CN(Cc2ccccc2)CC1CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO2/c1-5-17-14-21(13-16-9-7-6-8-10-16)15-18(17)11-12-19(22)23-20(2,3)4/h6-10,17-18H,5,11-15H2,1-4H3
InChIKeyIFOONQFMXYDVFH-UHFFFAOYSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915
ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
methyl 3-(1-benzyl-4-cyanopyrrolidin-3-yl)propanoate
CID 58266903
tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 69074919
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate
CID 58303355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate?
The IUPAC name of tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate (CID 58266905) is tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate is CCC1CN(Cc2ccccc2)CC1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate?
The InChIKey is IFOONQFMXYDVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-17-14-21(13-16-9-7-6-8-10-16)15-18(17)11-12-19(22)23-20(2,3)4/h6-10,17-18H,5,11-15H2,1-4H3.
What are the key properties of tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate?
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate has a molecular weight of 317.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate is sourced from PubChem (CID 58266905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).