1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea

C17H25N3O4 — CID 108876008

IUPAC1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1OC
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20-10-12(9-15(20)21)19-16(22)18-11-6-7-13(23-4)14(8-11)24-5/h6-8,12H,9-10H2,1-5H3,(H2,18,19,22)
InChIKeyUGGFOZDOOXAISS-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.22
Rot. Bonds4

About 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea (PubChem CID 108876008) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea
PubChem CID108876008
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1OC
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20-10-12(9-15(20)21)19-16(22)18-11-6-7-13(23-4)14(8-11)24-5/h6-8,12H,9-10H2,1-5H3,(H2,18,19,22)
InChIKeyUGGFOZDOOXAISS-UHFFFAOYSA-N
XLogP2.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3-methoxyphenyl)urea
CID 108876138
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 108876025
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 108876214
1-(4-amino-3-chlorophenyl)-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)urea
CID 108876118
1-(3,4-dimethoxyphenyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564233
1-(3,4-dimethoxyphenyl)-3-[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]urea
CID 108875635
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7552537
4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid
CID 108876019
1-(3,4-dimethoxyphenyl)-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547448
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 43970689
N-[4-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7244467
1-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 7244456

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea (CID 108876008) is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1OC.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is UGGFOZDOOXAISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)20-10-12(9-15(20)21)19-16(22)18-11-6-7-13(23-4)14(8-11)24-5/h6-8,12H,9-10H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea?
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 335.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 108876008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).