tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate

C18H25NO3 — CID 58550089

IUPACtert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCc1ccc(CN2CCC(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C18H25NO3/c1-13-5-7-14(8-6-13)12-19-10-9-15(17(19)21)11-16(20)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3
InChIKeyITKQWVQMKXICQR-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate

tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate (PubChem CID 58550089) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
PubChem CID58550089
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
SMILESCc1ccc(CN2CCC(CC(=O)OC(C)(C)C)C2=O)cc1
InChIInChI=1S/C18H25NO3/c1-13-5-7-14(8-6-13)12-19-10-9-15(17(19)21)11-16(20)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3
InChIKeyITKQWVQMKXICQR-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate
CID 158907493
tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate
CID 22097720
trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
CID 54226907
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
4-(3-cyclopropylpropanoyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 50971487
methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate
CID 10756957
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate (CID 58550089) is tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate is Cc1ccc(CN2CCC(CC(=O)OC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate?
The InChIKey is ITKQWVQMKXICQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-5-7-14(8-6-13)12-19-10-9-15(17(19)21)11-16(20)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate?
tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate has a molecular weight of 303.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 58550089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).