tert-butyl N-(4-oxobutyl)-N-propylcarbamate

C12H23NO3 — CID 141076372

IUPACtert-butyl N-(4-oxobutyl)-N-propylcarbamate
SMILESCCCN(CCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-5-8-13(9-6-7-10-14)11(15)16-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyJZOLIFWXKRVWNW-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl N-(4-oxobutyl)-N-propylcarbamate

tert-butyl N-(4-oxobutyl)-N-propylcarbamate (PubChem CID 141076372) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-(4-oxobutyl)-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxobutyl)-N-propylcarbamate
PubChem CID141076372
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-(4-oxobutyl)-N-propylcarbamate
SMILESCCCN(CCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-5-8-13(9-6-7-10-14)11(15)16-12(2,3)4/h10H,5-9H2,1-4H3
InChIKeyJZOLIFWXKRVWNW-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxobutyl)-N-propylcarbamate?
The IUPAC name of tert-butyl N-(4-oxobutyl)-N-propylcarbamate (CID 141076372) is tert-butyl N-(4-oxobutyl)-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-(4-oxobutyl)-N-propylcarbamate?
The canonical SMILES for tert-butyl N-(4-oxobutyl)-N-propylcarbamate is CCCN(CCCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-oxobutyl)-N-propylcarbamate?
The InChIKey is JZOLIFWXKRVWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-8-13(9-6-7-10-14)11(15)16-12(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl N-(4-oxobutyl)-N-propylcarbamate?
tert-butyl N-(4-oxobutyl)-N-propylcarbamate has a molecular weight of 229.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxobutyl)-N-propylcarbamate is sourced from PubChem (CID 141076372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).