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

C10H18ClN3O2 — CID 108876829

IUPAC1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)NCCCl)CC1=O
InChIInChI=1S/C10H18ClN3O2/c1-7(2)14-6-8(5-9(14)15)13-10(16)12-4-3-11/h7-8H,3-6H2,1-2H3,(H2,12,13,16)
InChIKeyYMFODOQQZIXWQA-UHFFFAOYSA-N
MW247.73 g/mol
LogP0.53
Rot. Bonds4

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

1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (PubChem CID 108876829) has the molecular formula C10H18ClN3O2 and a molecular weight of 247.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
PubChem CID108876829
Molecular FormulaC10H18ClN3O2
Molecular Weight247.73 g/mol
Exact Mass247.11
IUPAC Name1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
SMILESCC(C)N1CC(NC(=O)NCCCl)CC1=O
InChIInChI=1S/C10H18ClN3O2/c1-7(2)14-6-8(5-9(14)15)13-10(16)12-4-3-11/h7-8H,3-6H2,1-2H3,(H2,12,13,16)
InChIKeyYMFODOQQZIXWQA-UHFFFAOYSA-N
XLogP0.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876777
1-[2-(4-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876999
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
CID 108876104
1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
CID 95774867
1-[2-(2-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877061
1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877068
2-ethyl-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)butanamide
CID 110736652
1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95786499
1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513705
1-(3,5-dichlorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876978
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
N-[2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 108875898

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea (CID 108876829) is 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is CC(C)N1CC(NC(=O)NCCCl)CC1=O.
What is the InChIKey of 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
The InChIKey is YMFODOQQZIXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2/c1-7(2)14-6-8(5-9(14)15)13-10(16)12-4-3-11/h7-8H,3-6H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea?
1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea has a molecular weight of 247.73 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 108876829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).