tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine

C13H20N2O5 — CID 159113501

IUPACtert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine
SMILESCC(C)(C)OC(=O)OC(=O)O.CN(C)c1ccncc1
InChIInChI=1S/C7H10N2.C6H10O5/c1-9(2)7-3-5-8-6-4-7;1-6(2,3)11-5(9)10-4(7)8/h3-6H,1-2H3;1-3H3,(H,7,8)
InChIKeyKEUFOVFUDBYNSY-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine

tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine (PubChem CID 159113501) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Nametert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine
PubChem CID159113501
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Nametert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine
SMILESCC(C)(C)OC(=O)OC(=O)O.CN(C)c1ccncc1
InChIInChI=1S/C7H10N2.C6H10O5/c1-9(2)7-3-5-8-6-4-7;1-6(2,3)11-5(9)10-4(7)8/h3-6H,1-2H3;1-3H3,(H,7,8)
InChIKeyKEUFOVFUDBYNSY-UHFFFAOYSA-N
XLogP2.76
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine?
The IUPAC name of tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine (CID 159113501) is tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine.
What is the SMILES notation for tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine?
The canonical SMILES for tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine is CC(C)(C)OC(=O)OC(=O)O.CN(C)c1ccncc1.
What is the InChIKey of tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine?
The InChIKey is KEUFOVFUDBYNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C6H10O5/c1-9(2)7-3-5-8-6-4-7;1-6(2,3)11-5(9)10-4(7)8/h3-6H,1-2H3;1-3H3,(H,7,8).
What are the key properties of tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine?
tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine has a molecular weight of 284.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carboxy carbonate;N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 159113501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).