tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C21H32N2O4 — CID 57483834

IUPACtert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCC1CCc2ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C21H32N2O4/c1-8-14-9-10-15-11-12-16(13-17(14)15)23(19(25)27-21(5,6)7)22-18(24)26-20(2,3)4/h11-14H,8-10H2,1-7H3,(H,22,24)
InChIKeyQYZUVRASNWIITO-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.31
Rot. Bonds2

About tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 57483834) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID57483834
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCC1CCc2ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C21H32N2O4/c1-8-14-9-10-15-11-12-16(13-17(14)15)23(19(25)27-21(5,6)7)22-18(24)26-20(2,3)4/h11-14H,8-10H2,1-7H3,(H,22,24)
InChIKeyQYZUVRASNWIITO-UHFFFAOYSA-N
XLogP5.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.31
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-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 57483834) is tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CCC1CCc2ccc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is QYZUVRASNWIITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-8-14-9-10-15-11-12-16(13-17(14)15)23(19(25)27-21(5,6)7)22-18(24)26-20(2,3)4/h11-14H,8-10H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 376.50 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethyl-2,3-dihydro-1H-inden-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 57483834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).