tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate

C23H21Br2NO2 — CID 134948270

IUPACtert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2cc(Br)c(Br)cc2C=C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C23H21Br2NO2/c1-23(2,3)28-22(27)26-21-16(10-9-15-7-5-4-6-8-15)11-12-17-13-19(24)20(25)14-18(17)21/h4-8,11-14,16,21H,1-3H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyFLQKFMQRRZJBCD-IIBYNOLFSA-N
MW503.23 g/mol
LogP6.47
Rot. Bonds1

About tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 134948270) has the molecular formula C23H21Br2NO2 and a molecular weight of 503.23 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID134948270
Molecular FormulaC23H21Br2NO2
Molecular Weight503.23 g/mol
Exact Mass500.99
IUPAC Nametert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2cc(Br)c(Br)cc2C=C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C23H21Br2NO2/c1-23(2,3)28-22(27)26-21-16(10-9-15-7-5-4-6-8-15)11-12-17-13-19(24)20(25)14-18(17)21/h4-8,11-14,16,21H,1-3H3,(H,26,27)/t16-,21-/m1/s1
InChIKeyFLQKFMQRRZJBCD-IIBYNOLFSA-N
XLogP6.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.23
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948268
tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
CID 11326505
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 122382364
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 132508320
tert-butyl N-[(1R,2S)-2-piperidin-4-yl-1,2-dihydronaphthalen-1-yl]carbamate
CID 102588118
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
CID 145008037
tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 102412305
(2S)-2-[(1S)-6-bromo-1H-inden-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175153212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate (CID 134948270) is tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2cc(Br)c(Br)cc2C=C[C@H]1C#Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is FLQKFMQRRZJBCD-IIBYNOLFSA-N. The full InChI is InChI=1S/C23H21Br2NO2/c1-23(2,3)28-22(27)26-21-16(10-9-15-7-5-4-6-8-15)11-12-17-13-19(24)20(25)14-18(17)21/h4-8,11-14,16,21H,1-3H3,(H,26,27)/t16-,21-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 503.23 g/mol, XLogP of 6.47, 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)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 134948270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).