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

C21H32N2O4 — CID 59615699

IUPACtert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC1(C)Cc2ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C21H32N2O4/c1-19(2,3)26-17(24)22-23(18(25)27-20(4,5)6)16-10-9-14-12-21(7,8)13-15(14)11-16/h9-11H,12-13H2,1-8H3,(H,22,24)
InChIKeyHLTMYRRNRWVMTE-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.99
Rot. Bonds1

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

tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 59615699) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID59615699
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC1(C)Cc2ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2C1
InChIInChI=1S/C21H32N2O4/c1-19(2,3)26-17(24)22-23(18(25)27-20(4,5)6)16-10-9-14-12-21(7,8)13-15(14)11-16/h9-11H,12-13H2,1-8H3,(H,22,24)
InChIKeyHLTMYRRNRWVMTE-UHFFFAOYSA-N
XLogP4.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.99
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-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 59615699) is tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC1(C)Cc2ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2C1.
What is the InChIKey of tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is HLTMYRRNRWVMTE-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)16-10-9-14-12-21(7,8)13-15(14)11-16/h9-11H,12-13H2,1-8H3,(H,22,24).
What are the key properties of tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 376.50 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 59615699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).