1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea

C12H23N3O2 — CID 45242665

IUPAC1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)NC1CC(=O)N(CC(C)(C)C)C1
InChIInChI=1S/C12H23N3O2/c1-5-13-11(17)14-9-6-10(16)15(7-9)8-12(2,3)4/h9H,5-8H2,1-4H3,(H2,13,14,17)
InChIKeyKEABHIKTRUFJMK-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.95
Rot. Bonds3

About 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea

1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea (PubChem CID 45242665) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
PubChem CID45242665
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
SMILESCCNC(=O)NC1CC(=O)N(CC(C)(C)C)C1
InChIInChI=1S/C12H23N3O2/c1-5-13-11(17)14-9-6-10(16)15(7-9)8-12(2,3)4/h9H,5-8H2,1-4H3,(H2,13,14,17)
InChIKeyKEABHIKTRUFJMK-UHFFFAOYSA-N
XLogP0.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
The IUPAC name of 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea (CID 45242665) is 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea is CCNC(=O)NC1CC(=O)N(CC(C)(C)C)C1.
What is the InChIKey of 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
The InChIKey is KEABHIKTRUFJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-5-13-11(17)14-9-6-10(16)15(7-9)8-12(2,3)4/h9H,5-8H2,1-4H3,(H2,13,14,17).
What are the key properties of 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea?
1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea has a molecular weight of 241.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea is sourced from PubChem (CID 45242665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).