tert-butyl N-(1-chloroethyl)-N-ethylcarbamate

C9H18ClNO2 — CID 163518777

IUPACtert-butyl N-(1-chloroethyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C(C)Cl
InChIInChI=1S/C9H18ClNO2/c1-6-11(7(2)10)8(12)13-9(3,4)5/h7H,6H2,1-5H3
InChIKeyDIZQPVBGXOFXLQ-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl N-(1-chloroethyl)-N-ethylcarbamate

tert-butyl N-(1-chloroethyl)-N-ethylcarbamate (PubChem CID 163518777) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is tert-butyl N-(1-chloroethyl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloroethyl)-N-ethylcarbamate
PubChem CID163518777
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nametert-butyl N-(1-chloroethyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C(C)Cl
InChIInChI=1S/C9H18ClNO2/c1-6-11(7(2)10)8(12)13-9(3,4)5/h7H,6H2,1-5H3
InChIKeyDIZQPVBGXOFXLQ-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chloroethyl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(1-chloroethyl)-N-ethylcarbamate (CID 163518777) is tert-butyl N-(1-chloroethyl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(1-chloroethyl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(1-chloroethyl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C(C)Cl.
What is the InChIKey of tert-butyl N-(1-chloroethyl)-N-ethylcarbamate?
The InChIKey is DIZQPVBGXOFXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-6-11(7(2)10)8(12)13-9(3,4)5/h7H,6H2,1-5H3.
What are the key properties of tert-butyl N-(1-chloroethyl)-N-ethylcarbamate?
tert-butyl N-(1-chloroethyl)-N-ethylcarbamate has a molecular weight of 207.70 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloroethyl)-N-ethylcarbamate is sourced from PubChem (CID 163518777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).