tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate

C23H23NO2 — CID 134948268

IUPACtert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C=C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-23(2,3)26-22(25)24-21-19(14-13-17-9-5-4-6-10-17)16-15-18-11-7-8-12-20(18)21/h4-12,15-16,19,21H,1-3H3,(H,24,25)/t19-,21-/m1/s1
InChIKeyBABDJSALRUELTO-TZIWHRDSSA-N
MW345.44 g/mol
LogP4.95
Rot. Bonds1

About tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 134948268) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID134948268
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Nametert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C=C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C23H23NO2/c1-23(2,3)26-22(25)24-21-19(14-13-17-9-5-4-6-10-17)16-15-18-11-7-8-12-20(18)21/h4-12,15-16,19,21H,1-3H3,(H,24,25)/t19-,21-/m1/s1
InChIKeyBABDJSALRUELTO-TZIWHRDSSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948270
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 122382364
tert-butyl N-[(1R,2S)-2-piperidin-4-yl-1,2-dihydronaphthalen-1-yl]carbamate
CID 102588118
tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
CID 11326505
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
2-[2-(4-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol
CID 71666847
tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 102412305
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydroacenaphthylen-1-yl] acetate
CID 11472885
tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 139038783
2-[2-(3-chlorophenyl)ethynyl]-1,2-dihydronaphthalen-1-ol
CID 71666848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate (CID 134948268) is tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2ccccc2C=C[C@H]1C#Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is BABDJSALRUELTO-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H23NO2/c1-23(2,3)26-22(25)24-21-19(14-13-17-9-5-4-6-10-17)16-15-18-11-7-8-12-20(18)21/h4-12,15-16,19,21H,1-3H3,(H,24,25)/t19-,21-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 134948268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).