1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

C12H23N3O2 — CID 108876777

IUPAC1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCCCCNC(=O)NC1CC(=O)N(C(C)C)C1
InChIInChI=1S/C12H23N3O2/c1-4-5-6-13-12(17)14-10-7-11(16)15(8-10)9(2)3/h9-10H,4-8H2,1-3H3,(H2,13,14,17)
InChIKeyFZGSKXFONYYZJB-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.10
Rot. Bonds5

About 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea

1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108876777) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108876777
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCCCCNC(=O)NC1CC(=O)N(C(C)C)C1
InChIInChI=1S/C12H23N3O2/c1-4-5-6-13-12(17)14-10-7-11(16)15(8-10)9(2)3/h9-10H,4-8H2,1-3H3,(H2,13,14,17)
InChIKeyFZGSKXFONYYZJB-UHFFFAOYSA-N
XLogP1.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pentadecanamide
CID 167356963
1-(1-methyl-5-oxopyrrolidin-3-yl)-3-pentylurea
CID 56794755
1-[2-(4-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876999
1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95786499
1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
CID 95774867
2-ethyl-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)butanamide
CID 110736652
1-butyl-3-[(3R)-1-cycloheptyl-5-oxopyrrolidin-3-yl]urea
CID 25281458
1-[2-(2-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877061
1-butyl-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513301
1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877068
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108876777) is 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is CCCCNC(=O)NC1CC(=O)N(C(C)C)C1.
What is the InChIKey of 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is FZGSKXFONYYZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-4-5-6-13-12(17)14-10-7-11(16)15(8-10)9(2)3/h9-10H,4-8H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 241.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108876777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).