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

C16H31N3O2 — CID 108876154

IUPAC1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea
SMILESCCCCN(CCC)C(=O)NC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C16H31N3O2/c1-6-8-10-18(9-7-2)15(21)17-13-11-14(20)19(12-13)16(3,4)5/h13H,6-12H2,1-5H3,(H,17,21)
InChIKeyFEXHDQRIGKIUQG-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.61
Rot. Bonds6

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

1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea (PubChem CID 108876154) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea.

Molecular Properties

Compound Name1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea
PubChem CID108876154
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea
SMILESCCCCN(CCC)C(=O)NC1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C16H31N3O2/c1-6-8-10-18(9-7-2)15(21)17-13-11-14(20)19(12-13)16(3,4)5/h13H,6-12H2,1-5H3,(H,17,21)
InChIKeyFEXHDQRIGKIUQG-UHFFFAOYSA-N
XLogP2.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-methylurea
CID 108876218
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)pentanamide
CID 110736860
1-butyl-3-cyclopentyl-1-propylurea
CID 108902721
3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108876202
3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,1-dipropylurea
CID 7513595
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(methylamino)acetamide
CID 83632195
4-amino-N-(1-tert-butyl-5-oxopyrrolidin-3-yl)butanamide
CID 119343413
3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,1-dipropylurea
CID 7547670
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1,1-dipropylurea
CID 108876584
4-amino-N-(1-tert-butyl-5-oxopyrrolidin-3-yl)butanamide;hydrochloride
CID 119343412
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-2-(cyclopropylmethylamino)acetamide
CID 119818280

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea?
The IUPAC name of 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea (CID 108876154) is 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea.
What is the SMILES notation for 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea?
The canonical SMILES for 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea is CCCCN(CCC)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-propylurea?
The InChIKey is FEXHDQRIGKIUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-6-8-10-18(9-7-2)15(21)17-13-11-14(20)19(12-13)16(3,4)5/h13H,6-12H2,1-5H3,(H,17,21).
What are the key properties of 1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea?
1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea has a molecular weight of 297.44 g/mol, XLogP of 2.61, 6 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-propylurea is sourced from PubChem (CID 108876154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).