3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea

C15H21N3O3 — CID 7545527

IUPAC3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N(C)C)CC2=O)cc1
InChIInChI=1S/C15H21N3O3/c1-4-21-13-7-5-12(6-8-13)18-10-11(9-14(18)19)16-15(20)17(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyVLFNHIURUNZAQM-NSHDSACASA-N
MW291.35 g/mol
LogP1.46
Rot. Bonds4

About 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 7545527) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID7545527
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N(C)C)CC2=O)cc1
InChIInChI=1S/C15H21N3O3/c1-4-21-13-7-5-12(6-8-13)18-10-11(9-14(18)19)16-15(20)17(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)/t11-/m0/s1
InChIKeyVLFNHIURUNZAQM-NSHDSACASA-N
XLogP1.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 43969926
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7545606
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethyl-1-(4-methoxyphenyl)urea
CID 7546668
2-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548879
2-chloro-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548875
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545997
1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971034
N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
CID 7548852
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea (CID 7545527) is 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea is CCOc1ccc(N2C[C@@H](NC(=O)N(C)C)CC2=O)cc1.
What is the InChIKey of 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is VLFNHIURUNZAQM-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-21-13-7-5-12(6-8-13)18-10-11(9-14(18)19)16-15(20)17(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,20)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 291.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 7545527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).