tert-butyl carboxy carbonate;N,N-diethylethanamine

C12H25NO5 — CID 158174670

IUPACtert-butyl carboxy carbonate;N,N-diethylethanamine
SMILESCC(C)(C)OC(=O)OC(=O)O.CCN(CC)CC
InChIInChI=1S/C6H15N.C6H10O5/c1-4-7(5-2)6-3;1-6(2,3)11-5(9)10-4(7)8/h4-6H2,1-3H3;1-3H3,(H,7,8)
InChIKeyFXWCCDYUWOOQKH-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl carboxy carbonate;N,N-diethylethanamine

tert-butyl carboxy carbonate;N,N-diethylethanamine (PubChem CID 158174670) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is tert-butyl carboxy carbonate;N,N-diethylethanamine.

Molecular Properties

Compound Nametert-butyl carboxy carbonate;N,N-diethylethanamine
PubChem CID158174670
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Nametert-butyl carboxy carbonate;N,N-diethylethanamine
SMILESCC(C)(C)OC(=O)OC(=O)O.CCN(CC)CC
InChIInChI=1S/C6H15N.C6H10O5/c1-4-7(5-2)6-3;1-6(2,3)11-5(9)10-4(7)8/h4-6H2,1-3H3;1-3H3,(H,7,8)
InChIKeyFXWCCDYUWOOQKH-UHFFFAOYSA-N
XLogP2.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl carboxy carbonate;1,4-dioxane
CID 158983783
tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine
CID 159113501
ditert-butyl carbonate;diethylamino(trihydroxy)phosphanium
CID 159004388
bis(N,N-diethylethanamine);oxalic acid
CID 71339505
disodium;carboxy propanoate;hydride
CID 174329569
tert-butyl 4-(diethylamino)butanoate
CID 122660980
tert-butyl [ethyl(propan-2-yl)amino] carbonate
CID 123302380
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
sodium (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 141211109
tert-butyl (2-methylpropan-2-yl)oxymethyl carbonate
CID 138563877
(2S)-2-aminopropanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 91150846
acetic acid;N,N-diethylethanamine;dihydrochloride
CID 173065244

Frequently Asked Questions

What is the IUPAC name of tert-butyl carboxy carbonate;N,N-diethylethanamine?
The IUPAC name of tert-butyl carboxy carbonate;N,N-diethylethanamine (CID 158174670) is tert-butyl carboxy carbonate;N,N-diethylethanamine.
What is the SMILES notation for tert-butyl carboxy carbonate;N,N-diethylethanamine?
The canonical SMILES for tert-butyl carboxy carbonate;N,N-diethylethanamine is CC(C)(C)OC(=O)OC(=O)O.CCN(CC)CC.
What is the InChIKey of tert-butyl carboxy carbonate;N,N-diethylethanamine?
The InChIKey is FXWCCDYUWOOQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C6H10O5/c1-4-7(5-2)6-3;1-6(2,3)11-5(9)10-4(7)8/h4-6H2,1-3H3;1-3H3,(H,7,8).
What are the key properties of tert-butyl carboxy carbonate;N,N-diethylethanamine?
tert-butyl carboxy carbonate;N,N-diethylethanamine has a molecular weight of 263.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carboxy carbonate;N,N-diethylethanamine is sourced from PubChem (CID 158174670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).