1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C18H25N3O4 — CID 7215392

IUPAC1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3CCCO3)CC2=O)cc1
InChIInChI=1S/C18H25N3O4/c1-2-24-15-7-5-14(6-8-15)21-12-13(10-17(21)22)20-18(23)19-11-16-4-3-9-25-16/h5-8,13,16H,2-4,9-12H2,1H3,(H2,19,20,23)/t13-,16-/m0/s1
InChIKeySPJWCPFBTSFZJZ-BBRMVZONSA-N
MW347.42 g/mol
LogP1.67
Rot. Bonds6

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

1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 7215392) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID7215392
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3CCCO3)CC2=O)cc1
InChIInChI=1S/C18H25N3O4/c1-2-24-15-7-5-14(6-8-15)21-12-13(10-17(21)22)20-18(23)19-11-16-4-3-9-25-16/h5-8,13,16H,2-4,9-12H2,1H3,(H2,19,20,23)/t13-,16-/m0/s1
InChIKeySPJWCPFBTSFZJZ-BBRMVZONSA-N
XLogP1.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 7215394
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(oxolan-2-ylmethyl)urea
CID 18564498
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 7244288
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 43969976
1-cyclohexyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40912999
1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7545857
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 43969973
1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545984
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545997
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7546128

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 7215392) is 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea is CCOc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3CCCO3)CC2=O)cc1.
What is the InChIKey of 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is SPJWCPFBTSFZJZ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-24-15-7-5-14(6-8-15)21-12-13(10-17(21)22)20-18(23)19-11-16-4-3-9-25-16/h5-8,13,16H,2-4,9-12H2,1H3,(H2,19,20,23)/t13-,16-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 347.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 7215392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).