bis[tert-butyl(ethoxycarbonyl)amino] carbonate

C15H28N2O7 — CID 87355631

IUPACbis[tert-butyl(ethoxycarbonyl)amino] carbonate
SMILESCCOC(=O)N(OC(=O)ON(C(=O)OCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28N2O7/c1-9-21-11(18)16(14(3,4)5)23-13(20)24-17(15(6,7)8)12(19)22-10-2/h9-10H2,1-8H3
InChIKeyXQAWLXNKDRYNNT-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.48
Rot. Bonds2

About bis[tert-butyl(ethoxycarbonyl)amino] carbonate

bis[tert-butyl(ethoxycarbonyl)amino] carbonate (PubChem CID 87355631) has the molecular formula C15H28N2O7 and a molecular weight of 348.40 g/mol. Its IUPAC name is bis[tert-butyl(ethoxycarbonyl)amino] carbonate.

Molecular Properties

Compound Namebis[tert-butyl(ethoxycarbonyl)amino] carbonate
PubChem CID87355631
Molecular FormulaC15H28N2O7
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Namebis[tert-butyl(ethoxycarbonyl)amino] carbonate
SMILESCCOC(=O)N(OC(=O)ON(C(=O)OCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H28N2O7/c1-9-21-11(18)16(14(3,4)5)23-13(20)24-17(15(6,7)8)12(19)22-10-2/h9-10H2,1-8H3
InChIKeyXQAWLXNKDRYNNT-UHFFFAOYSA-N
XLogP3.48
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2-aminophenoxy)-N-tert-butylcarbamate
CID 57233034
ethyl N,N-diaminocarbamate
CID 54365685
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
ethyl N-(3,3-dimethylbutyl)-N-methylcarbamate
CID 162784649
ethyl N-tert-butyl-N-ethoxycarbamoperoxoate
CID 174911417
ethyl N-amino-N-ethenylcarbamate
CID 174832882
ethyl N-acetyl-N-ethoxycarbonylcarbamate
CID 4688283
ethyl N-[ethoxycarbonyl(methoxy)amino]-N-methoxycarbamate
CID 86250669
ethyl 3-[tert-butyl(ethoxycarbonyl)amino]pentanoate
CID 134521117
CID 175796855
CID 175796855
[tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride
CID 89428143

Frequently Asked Questions

What is the IUPAC name of bis[tert-butyl(ethoxycarbonyl)amino] carbonate?
The IUPAC name of bis[tert-butyl(ethoxycarbonyl)amino] carbonate (CID 87355631) is bis[tert-butyl(ethoxycarbonyl)amino] carbonate.
What is the SMILES notation for bis[tert-butyl(ethoxycarbonyl)amino] carbonate?
The canonical SMILES for bis[tert-butyl(ethoxycarbonyl)amino] carbonate is CCOC(=O)N(OC(=O)ON(C(=O)OCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis[tert-butyl(ethoxycarbonyl)amino] carbonate?
The InChIKey is XQAWLXNKDRYNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O7/c1-9-21-11(18)16(14(3,4)5)23-13(20)24-17(15(6,7)8)12(19)22-10-2/h9-10H2,1-8H3.
What are the key properties of bis[tert-butyl(ethoxycarbonyl)amino] carbonate?
bis[tert-butyl(ethoxycarbonyl)amino] carbonate has a molecular weight of 348.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[tert-butyl(ethoxycarbonyl)amino] carbonate is sourced from PubChem (CID 87355631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).