tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate

C11H20ClNO3 — CID 104701114

IUPACtert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate
SMILESCCCN(CC(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20ClNO3/c1-5-6-13(8-9(14)7-12)10(15)16-11(2,3)4/h5-8H2,1-4H3
InChIKeyQQOXBYNYBOTRHO-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate

tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate (PubChem CID 104701114) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate
PubChem CID104701114
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nametert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate
SMILESCCCN(CC(=O)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20ClNO3/c1-5-6-13(8-9(14)7-12)10(15)16-11(2,3)4/h5-8H2,1-4H3
InChIKeyQQOXBYNYBOTRHO-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate?
The IUPAC name of tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate (CID 104701114) is tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate?
The canonical SMILES for tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate is CCCN(CC(=O)CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate?
The InChIKey is QQOXBYNYBOTRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-5-6-13(8-9(14)7-12)10(15)16-11(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate?
tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate has a molecular weight of 249.74 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-2-oxopropyl)-N-propylcarbamate is sourced from PubChem (CID 104701114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).