tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C21H32N2O4 — CID 59615676

IUPACtert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc2c(c1)C(C)(C)CC2
InChIInChI=1S/C21H32N2O4/c1-19(2,3)26-17(24)22-23(18(25)27-20(4,5)6)15-10-9-14-11-12-21(7,8)16(14)13-15/h9-10,13H,11-12H2,1-8H3,(H,22,24)
InChIKeyZASHKTYXIFWHMP-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.09
Rot. Bonds1

About tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 59615676) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID59615676
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc2c(c1)C(C)(C)CC2
InChIInChI=1S/C21H32N2O4/c1-19(2,3)26-17(24)22-23(18(25)27-20(4,5)6)15-10-9-14-11-12-21(7,8)16(14)13-15/h9-10,13H,11-12H2,1-8H3,(H,22,24)
InChIKeyZASHKTYXIFWHMP-UHFFFAOYSA-N
XLogP5.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 59615676) is tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc2c(c1)C(C)(C)CC2.
What is the InChIKey of tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is ZASHKTYXIFWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-19(2,3)26-17(24)22-23(18(25)27-20(4,5)6)15-10-9-14-11-12-21(7,8)16(14)13-15/h9-10,13H,11-12H2,1-8H3,(H,22,24).
What are the key properties of tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 376.50 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 59615676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).