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

C17H25N3O3 — CID 7545865

IUPAC1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@H](NC(=O)N[C@@H](C)CC)CC2=O)cc1
InChIInChI=1S/C17H25N3O3/c1-4-12(3)18-17(22)19-13-10-16(21)20(11-13)14-6-8-15(9-7-14)23-5-2/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,18,19,22)/t12-,13+/m0/s1
InChIKeyJQRJANZYLCXVSR-QWHCGFSZSA-N
MW319.41 g/mol
LogP2.29
Rot. Bonds6

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

1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7545865) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7545865
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@H](NC(=O)N[C@@H](C)CC)CC2=O)cc1
InChIInChI=1S/C17H25N3O3/c1-4-12(3)18-17(22)19-13-10-16(21)20(11-13)14-6-8-15(9-7-14)23-5-2/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,18,19,22)/t12-,13+/m0/s1
InChIKeyJQRJANZYLCXVSR-QWHCGFSZSA-N
XLogP2.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546039
[(4R)-4-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]-diethylazanium
CID 7546029
1-butan-2-yl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970288
1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7545857
2-chloro-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548875
2-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548879
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 43969976
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103
1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545984
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7545865) is 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is CCOc1ccc(N2C[C@H](NC(=O)N[C@@H](C)CC)CC2=O)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is JQRJANZYLCXVSR-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-12(3)18-17(22)19-13-10-16(21)20(11-13)14-6-8-15(9-7-14)23-5-2/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,18,19,22)/t12-,13+/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 319.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7545865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).