tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate

C14H27ClN2O4 — CID 23533962

IUPACtert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN(CC)C(=O)OC(C)(C)C)C(=O)OC(C)Cl
InChIInChI=1S/C14H27ClN2O4/c1-7-16(12(18)20-11(3)15)9-10-17(8-2)13(19)21-14(4,5)6/h11H,7-10H2,1-6H3
InChIKeyZVTHOYXFHUBXFQ-UHFFFAOYSA-N
MW322.83 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate (PubChem CID 23533962) has the molecular formula C14H27ClN2O4 and a molecular weight of 322.83 g/mol. Its IUPAC name is tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
PubChem CID23533962
Molecular FormulaC14H27ClN2O4
Molecular Weight322.83 g/mol
Exact Mass322.17
IUPAC Nametert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN(CC)C(=O)OC(C)(C)C)C(=O)OC(C)Cl
InChIInChI=1S/C14H27ClN2O4/c1-7-16(12(18)20-11(3)15)9-10-17(8-2)13(19)21-14(4,5)6/h11H,7-10H2,1-6H3
InChIKeyZVTHOYXFHUBXFQ-UHFFFAOYSA-N
XLogP3.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate (CID 23533962) is tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate is CCN(CCN(CC)C(=O)OC(C)(C)C)C(=O)OC(C)Cl.
What is the InChIKey of tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate?
The InChIKey is ZVTHOYXFHUBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClN2O4/c1-7-16(12(18)20-11(3)15)9-10-17(8-2)13(19)21-14(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate has a molecular weight of 322.83 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 23533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).