1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea

C16H23N3O3 — CID 95774867

IUPAC1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
SMILESCC(C)N1C[C@@H](NC(=O)NCCOc2ccccc2)CC1=O
InChIInChI=1S/C16H23N3O3/c1-12(2)19-11-13(10-15(19)20)18-16(21)17-8-9-22-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyLYMHAMXBHAFXHC-ZDUSSCGKSA-N
MW305.38 g/mol
LogP1.37
Rot. Bonds6

About 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea

1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea (PubChem CID 95774867) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
PubChem CID95774867
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
SMILESCC(C)N1C[C@@H](NC(=O)NCCOc2ccccc2)CC1=O
InChIInChI=1S/C16H23N3O3/c1-12(2)19-11-13(10-15(19)20)18-16(21)17-8-9-22-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyLYMHAMXBHAFXHC-ZDUSSCGKSA-N
XLogP1.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876829
1-[2-(2-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877061
1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876777
1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95786499
1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877068
N-[2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 108875898
1-[2-(4-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876999
ethyl 3-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]propanoate
CID 108875959
methyl 2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]acetate
CID 108875961
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95774853
1-(3-methoxyphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876863
2-(3-methylphenoxy)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 110736737

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea (CID 95774867) is 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea is CC(C)N1C[C@@H](NC(=O)NCCOc2ccccc2)CC1=O.
What is the InChIKey of 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea?
The InChIKey is LYMHAMXBHAFXHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12(2)19-11-13(10-15(19)20)18-16(21)17-8-9-22-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea?
1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea has a molecular weight of 305.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 95774867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).