1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

C17H25N3O2 — CID 7543103

IUPAC1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCC[C@H](C)NC(=O)N[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H25N3O2/c1-5-13(4)18-17(22)19-14-9-16(21)20(10-14)15-7-6-11(2)12(3)8-15/h6-8,13-14H,5,9-10H2,1-4H3,(H2,18,19,22)/t13-,14+/m0/s1
InChIKeyNWYXUTBPYHPOIY-UONOGXRCSA-N
MW303.41 g/mol
LogP2.51
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea

1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7543103) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7543103
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCC[C@H](C)NC(=O)N[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H25N3O2/c1-5-13(4)18-17(22)19-14-9-16(21)20(10-14)15-7-6-11(2)12(3)8-15/h6-8,13-14H,5,9-10H2,1-4H3,(H2,18,19,22)/t13-,14+/m0/s1
InChIKeyNWYXUTBPYHPOIY-UONOGXRCSA-N
XLogP2.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543222
1-butan-2-yl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970288
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 18572732
1-[(2R)-butan-2-yl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546996
(3S)-N-[(2S)-butan-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393073
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
N-butan-2-yl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082340
1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545865
1-benzhydryl-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543330

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7543103) is 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is CC[C@H](C)NC(=O)N[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is NWYXUTBPYHPOIY-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-5-13(4)18-17(22)19-14-9-16(21)20(10-14)15-7-6-11(2)12(3)8-15/h6-8,13-14H,5,9-10H2,1-4H3,(H2,18,19,22)/t13-,14+/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 303.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7543103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).