acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C17H32N2O8 — CID 162336358

IUPACacetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O6.C2H4O2/c1-13(2,3)21-10(18)16-17(11(19)22-14(4,5)6)12(20)23-15(7,8)9;1-2(3)4/h1-9H3,(H,16,18);1H3,(H,3,4)
InChIKeyFKACPUGBHWSTKW-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.69
Rot. Bonds

About acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 162336358) has the molecular formula C17H32N2O8 and a molecular weight of 392.45 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID162336358
Molecular FormulaC17H32N2O8
Molecular Weight392.45 g/mol
Exact Mass392.22
IUPAC Nameacetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O6.C2H4O2/c1-13(2,3)21-10(18)16-17(11(19)22-14(4,5)6)12(20)23-15(7,8)9;1-2(3)4/h1-9H3,(H,16,18);1H3,(H,3,4)
InChIKeyFKACPUGBHWSTKW-UHFFFAOYSA-N
XLogP3.69
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 162336358) is acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(=O)O.CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is FKACPUGBHWSTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O6.C2H4O2/c1-13(2,3)21-10(18)16-17(11(19)22-14(4,5)6)12(20)23-15(7,8)9;1-2(3)4/h1-9H3,(H,16,18);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 392.45 g/mol, XLogP of 3.69, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 162336358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).