ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate

C11H20ClNO3 — CID 104700856

IUPACethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
SMILESCCOC(=O)N(CCC(=O)CCl)C(C)(C)C
InChIInChI=1S/C11H20ClNO3/c1-5-16-10(15)13(11(2,3)4)7-6-9(14)8-12/h5-8H2,1-4H3
InChIKeyDTNMVZLIWXOMRY-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.44
Rot. Bonds5

About ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate

ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate (PubChem CID 104700856) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate.

Molecular Properties

Compound Nameethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
PubChem CID104700856
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nameethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate
SMILESCCOC(=O)N(CCC(=O)CCl)C(C)(C)C
InChIInChI=1S/C11H20ClNO3/c1-5-16-10(15)13(11(2,3)4)7-6-9(14)8-12/h5-8H2,1-4H3
InChIKeyDTNMVZLIWXOMRY-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 ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The IUPAC name of ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate (CID 104700856) is ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate.
What is the SMILES notation for ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The canonical SMILES for ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate is CCOC(=O)N(CCC(=O)CCl)C(C)(C)C.
What is the InChIKey of ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
The InChIKey is DTNMVZLIWXOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-5-16-10(15)13(11(2,3)4)7-6-9(14)8-12/h5-8H2,1-4H3.
What are the key properties of ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate?
ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate 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 ethyl N-tert-butyl-N-(4-chloro-3-oxobutyl)carbamate is sourced from PubChem (CID 104700856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).