tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate

C20H28N2O5 — CID 134960024

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C20H28N2O5/c1-19(2,3)26-17(24)21-22(18(25)27-20(4,5)6)15-12-11-13-9-7-8-10-14(13)16(15)23/h7-10,15H,11-12H2,1-6H3,(H,21,24)/t15-/m0/s1
InChIKeyFSWYBLHDZIRMBA-HNNXBMFYSA-N
MW376.45 g/mol
LogP3.86
Rot. Bonds1

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate (PubChem CID 134960024) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
PubChem CID134960024
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1CCc2ccccc2C1=O
InChIInChI=1S/C20H28N2O5/c1-19(2,3)26-17(24)21-22(18(25)27-20(4,5)6)15-12-11-13-9-7-8-10-14(13)16(15)23/h7-10,15H,11-12H2,1-6H3,(H,21,24)/t15-/m0/s1
InChIKeyFSWYBLHDZIRMBA-HNNXBMFYSA-N
XLogP3.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propyl]carbamate
CID 104856537
tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11462005
tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11016630
tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate
CID 18462157
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
tert-butyl N-(2-methyl-4-oxoazetidin-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 19788657
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 99579006
tert-butyl N-(3-amino-1,4-dioxonaphthalen-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 10621187
tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 101454176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate (CID 134960024) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1CCc2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
The InChIKey is FSWYBLHDZIRMBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)26-17(24)21-22(18(25)27-20(4,5)6)15-12-11-13-9-7-8-10-14(13)16(15)23/h7-10,15H,11-12H2,1-6H3,(H,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate has a molecular weight of 376.45 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate is sourced from PubChem (CID 134960024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).