tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate

C16H22N2O3 — CID 122445967

IUPACtert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1ccc(N2CC(NC(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)18-10-12(9-14(18)19)17-15(20)21-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,17,20)
InChIKeyISUFKFNNCMOOLU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 122445967) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
PubChem CID122445967
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCc1ccc(N2CC(NC(=O)OC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)18-10-12(9-14(18)19)17-15(20)21-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,17,20)
InChIKeyISUFKFNNCMOOLU-UHFFFAOYSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547112
tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate
CID 171775340
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 43969395
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121
tert-butyl N-(2-oxo-1-phenylpiperidin-4-yl)carbamate
CID 118610098
tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 68615181
4-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 43969378
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylbenzamide
CID 16822304
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
1-(2-methylcyclohexyl)-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969419
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
2,6-difluoro-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate (CID 122445967) is tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate is Cc1ccc(N2CC(NC(=O)OC(C)(C)C)CC2=O)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is ISUFKFNNCMOOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-7-13(8-6-11)18-10-12(9-14(18)19)17-15(20)21-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 122445967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).