methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate

C17H23NO4 — CID 168692566

IUPACmethyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)CCc2ccc(OC)cc2)C1
InChIInChI=1S/C17H23NO4/c1-12(4-5-13-6-8-15(21-2)9-7-13)18-11-14(10-16(18)19)17(20)22-3/h6-9,12,14H,4-5,10-11H2,1-3H3
InChIKeyROSQZGBUSDIBFT-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.04
Rot. Bonds6

About methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168692566) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168692566
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(C)CCc2ccc(OC)cc2)C1
InChIInChI=1S/C17H23NO4/c1-12(4-5-13-6-8-15(21-2)9-7-13)18-11-14(10-16(18)19)17(20)22-3/h6-9,12,14H,4-5,10-11H2,1-3H3
InChIKeyROSQZGBUSDIBFT-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55629892
4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
CID 168506535
methyl 1-(5-methylhexan-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168692553
methyl 5-oxo-1-(1-pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxylate
CID 168692582
(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373758
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640605
2-(4-methoxyphenyl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 110736682
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 130348391
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
methyl 1-[2-(4-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693454
(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate (CID 168692566) is methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(C(C)CCc2ccc(OC)cc2)C1.
What is the InChIKey of methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ROSQZGBUSDIBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(4-5-13-6-8-15(21-2)9-7-13)18-11-14(10-16(18)19)17(20)22-3/h6-9,12,14H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168692566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).