methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate

C17H23NO4 — CID 168692656

IUPACmethyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(C(C)N2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C17H23NO4/c1-4-9-22-15-7-5-13(6-8-15)12(2)18-11-14(10-16(18)19)17(20)21-3/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyABQHERJCEFCZDJ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.56
Rot. Bonds6

About methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate

methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate (PubChem CID 168692656) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
PubChem CID168692656
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
SMILESCCCOc1ccc(C(C)N2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C17H23NO4/c1-4-9-22-15-7-5-13(6-8-15)12(2)18-11-14(10-16(18)19)17(20)21-3/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyABQHERJCEFCZDJ-UHFFFAOYSA-N
XLogP2.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211
4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
CID 168503312
methyl 5-oxo-1-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 154854179
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 130348391
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692566
methyl 1-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693454
methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692553
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9166196
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate (CID 168692656) is methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate is CCCOc1ccc(C(C)N2CC(C(=O)OC)CC2=O)cc1.
What is the InChIKey of methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate?
The InChIKey is ABQHERJCEFCZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-9-22-15-7-5-13(6-8-15)12(2)18-11-14(10-16(18)19)17(20)21-3/h5-8,12,14H,4,9-11H2,1-3H3.
What are the key properties of methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate?
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 168692656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).