1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea

C11H20ClN3O2 — CID 108876104

IUPAC1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
SMILESCC(C)(C)N1CC(NC(=O)NCCCl)CC1=O
InChIInChI=1S/C11H20ClN3O2/c1-11(2,3)15-7-8(6-9(15)16)14-10(17)13-5-4-12/h8H,4-7H2,1-3H3,(H2,13,14,17)
InChIKeyJPXRICCVYLYTHP-UHFFFAOYSA-N
MW261.75 g/mol
LogP0.92
Rot. Bonds3

About 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea (PubChem CID 108876104) has the molecular formula C11H20ClN3O2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
PubChem CID108876104
Molecular FormulaC11H20ClN3O2
Molecular Weight261.75 g/mol
Exact Mass261.12
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
SMILESCC(C)(C)N1CC(NC(=O)NCCCl)CC1=O
InChIInChI=1S/C11H20ClN3O2/c1-11(2,3)15-7-8(6-9(15)16)14-10(17)13-5-4-12/h8H,4-7H2,1-3H3,(H2,13,14,17)
InChIKeyJPXRICCVYLYTHP-UHFFFAOYSA-N
XLogP0.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 50.92
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-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876829
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108876341
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 71924022
1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513705
2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid
CID 108876082
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(methylamino)acetamide
CID 83632195
1-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 97006096
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)pentanamide
CID 110736860
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2,2-dimethylspiro[3.3]heptan-6-yl)urea
CID 166343057
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 108876025

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea (CID 108876104) is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea is CC(C)(C)N1CC(NC(=O)NCCCl)CC1=O.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea?
The InChIKey is JPXRICCVYLYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O2/c1-11(2,3)15-7-8(6-9(15)16)14-10(17)13-5-4-12/h8H,4-7H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea?
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea has a molecular weight of 261.75 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea is sourced from PubChem (CID 108876104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).