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

C13H25ClN2O4 — CID 58820602

IUPACtert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate
SMILESCCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)Cl
InChIInChI=1S/C13H25ClN2O4/c1-7-16(12(18)19-10(2)14)9-8-15(6)11(17)20-13(3,4)5/h10H,7-9H2,1-6H3
InChIKeySBVKQEDGFRKVAZ-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.90
Rot. Bonds5

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

tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate (PubChem CID 58820602) has the molecular formula C13H25ClN2O4 and a molecular weight of 308.81 g/mol. Its IUPAC name is tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate
PubChem CID58820602
Molecular FormulaC13H25ClN2O4
Molecular Weight308.81 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate
SMILESCCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)Cl
InChIInChI=1S/C13H25ClN2O4/c1-7-16(12(18)19-10(2)14)9-8-15(6)11(17)20-13(3,4)5/h10H,7-9H2,1-6H3
InChIKeySBVKQEDGFRKVAZ-UHFFFAOYSA-N
XLogP2.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.90
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-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate (CID 58820602) is tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate is CCN(CCN(C)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-methylcarbamate?
The InChIKey is SBVKQEDGFRKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O4/c1-7-16(12(18)19-10(2)14)9-8-15(6)11(17)20-13(3,4)5/h10H,7-9H2,1-6H3.
What are the key properties of tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 308.81 g/mol, XLogP of 2.90, 5 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-methylcarbamate is sourced from PubChem (CID 58820602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).