tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C18H22BrNO3 — CID 102412305

IUPACtert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESC#C[C@@H]1[C@@H](Br)[C@H](OC)c2ccccc2[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrNO3/c1-6-11-14(19)16(22-5)13-10-8-7-9-12(13)15(11)20-17(21)23-18(2,3)4/h1,7-11,14-16H,2-5H3,(H,20,21)/t11-,14-,15-,16-/m1/s1
InChIKeyMZPFXARBGPTBEM-RAEVTNRLSA-N
MW380.28 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 102412305) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID102412305
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESC#C[C@@H]1[C@@H](Br)[C@H](OC)c2ccccc2[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrNO3/c1-6-11-14(19)16(22-5)13-10-8-7-9-12(13)15(11)20-17(21)23-18(2,3)4/h1,7-11,14-16H,2-5H3,(H,20,21)/t11-,14-,15-,16-/m1/s1
InChIKeyMZPFXARBGPTBEM-RAEVTNRLSA-N
XLogP3.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948268
tert-butyl N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603518
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 122382364
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-dihydroacenaphthylen-1-yl] acetate
CID 11472885
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 18646598
tert-butyl N-[(1R,2S)-2-piperidin-4-yl-1,2-dihydronaphthalen-1-yl]carbamate
CID 102588118
tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 102412305) is tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is C#C[C@@H]1[C@@H](Br)[C@H](OC)c2ccccc2[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is MZPFXARBGPTBEM-RAEVTNRLSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-6-11-14(19)16(22-5)13-10-8-7-9-12(13)15(11)20-17(21)23-18(2,3)4/h1,7-11,14-16H,2-5H3,(H,20,21)/t11-,14-,15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 380.28 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 102412305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).