1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea

C14H27N3O2 — CID 108876218

IUPAC1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea
SMILESCCCCN(C)C(=O)NC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C14H27N3O2/c1-6-7-8-16(5)13(19)15-11-9-12(18)17(10-11)14(2,3)4/h11H,6-10H2,1-5H3,(H,15,19)
InChIKeyWVACEOQYVZASPF-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.83
Rot. Bonds4

About 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea

1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea (PubChem CID 108876218) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea
PubChem CID108876218
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea
SMILESCCCCN(C)C(=O)NC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C14H27N3O2/c1-6-7-8-16(5)13(19)15-11-9-12(18)17(10-11)14(2,3)4/h11H,6-10H2,1-5H3,(H,15,19)
InChIKeyWVACEOQYVZASPF-UHFFFAOYSA-N
XLogP1.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea?
The IUPAC name of 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea (CID 108876218) is 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea.
What is the SMILES notation for 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea?
The canonical SMILES for 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea is CCCCN(C)C(=O)NC1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea?
The InChIKey is WVACEOQYVZASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-6-7-8-16(5)13(19)15-11-9-12(18)17(10-11)14(2,3)4/h11H,6-10H2,1-5H3,(H,15,19).
What are the key properties of 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea?
1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea has a molecular weight of 269.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea is sourced from PubChem (CID 108876218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).