1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea

C17H25N3O2 — CID 71838832

IUPAC1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CCC(NC(=O)NC(C)(C)C)C2=O)cc1C
InChIInChI=1S/C17H25N3O2/c1-11-6-7-13(10-12(11)2)20-9-8-14(15(20)21)18-16(22)19-17(3,4)5/h6-7,10,14H,8-9H2,1-5H3,(H2,18,19,22)
InChIKeyKAFQJWTZISYOCG-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.51
Rot. Bonds2

About 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea

1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 71838832) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID71838832
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2CCC(NC(=O)NC(C)(C)C)C2=O)cc1C
InChIInChI=1S/C17H25N3O2/c1-11-6-7-13(10-12(11)2)20-9-8-14(15(20)21)18-16(22)19-17(3,4)5/h6-7,10,14H,8-9H2,1-5H3,(H2,18,19,22)
InChIKeyKAFQJWTZISYOCG-UHFFFAOYSA-N
XLogP2.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 71838793
N-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]-2,4-dimethylbenzamide
CID 71839041
N-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]-3,5-difluorobenzamide
CID 71839042
1-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluoro-4-methoxyphenyl)urea
CID 71838789
1-(3-fluoro-2-methylphenyl)-3-[1-(4-fluoro-3-methylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838705
1-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
CID 53014861
1-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
CID 53014855
1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
CID 95051247
1-(3-chloro-2-fluorophenyl)-3-[1-(4-fluoro-3-methylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838702
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]butanamide;hydrochloride
CID 119802744
N-[(3S)-1-(4-iodophenyl)-2-oxopyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 70340142

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea (CID 71838832) is 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea is Cc1ccc(N2CCC(NC(=O)NC(C)(C)C)C2=O)cc1C.
What is the InChIKey of 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is KAFQJWTZISYOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-11-6-7-13(10-12(11)2)20-9-8-14(15(20)21)18-16(22)19-17(3,4)5/h6-7,10,14H,8-9H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea?
1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 303.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 71838832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).