tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C18H25NO4 — CID 130348391

IUPACtert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(C)N2CC(C(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C18H25NO4/c1-12(13-6-8-15(22-5)9-7-13)19-11-14(10-16(19)20)17(21)23-18(2,3)4/h6-9,12,14H,10-11H2,1-5H3
InChIKeyMQPKWTJIHJTNDG-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 130348391) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID130348391
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(C)N2CC(C(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C18H25NO4/c1-12(13-6-8-15(22-5)9-7-13)19-11-14(10-16(19)20)17(21)23-18(2,3)4/h6-9,12,14H,10-11H2,1-5H3
InChIKeyMQPKWTJIHJTNDG-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(1-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 134325581
methyl 5-oxo-1-[1-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylate
CID 168692656
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
[4-(2-phenylpropan-2-yl)phenyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9057010
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 9166196
1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 123749070
4-(1-hydroxypropyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 123475689
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713263
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
1-[(1S)-1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716591
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 130348391) is tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(C)N2CC(C(=O)OC(C)(C)C)CC2=O)cc1.
What is the InChIKey of tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MQPKWTJIHJTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(13-6-8-15(22-5)9-7-13)19-11-14(10-16(19)20)17(21)23-18(2,3)4/h6-9,12,14H,10-11H2,1-5H3.
What are the key properties of tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 130348391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).