[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate

C21H28N2O2 — CID 11943196

IUPAC[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-5-15-13-23-11-10-16(15)12-19(23)14-25-20(24)22-18-8-6-17(7-9-18)21(2,3)4/h1,6-9,15-16,19H,10-14H2,2-4H3,(H,22,24)/t15-,16-,19+/m0/s1
InChIKeyBWRCJOWRXUXAFT-TXPKVOOTSA-N
MW340.47 g/mol
LogP3.88
Rot. Bonds3

About [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate

[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate (PubChem CID 11943196) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate
PubChem CID11943196
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-5-15-13-23-11-10-16(15)12-19(23)14-25-20(24)22-18-8-6-17(7-9-18)21(2,3)4/h1,6-9,15-16,19H,10-14H2,2-4H3,(H,22,24)/t15-,16-,19+/m0/s1
InChIKeyBWRCJOWRXUXAFT-TXPKVOOTSA-N
XLogP3.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate?
The IUPAC name of [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate (CID 11943196) is [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate is C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate?
The InChIKey is BWRCJOWRXUXAFT-TXPKVOOTSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-15-13-23-11-10-16(15)12-19(23)14-25-20(24)22-18-8-6-17(7-9-18)21(2,3)4/h1,6-9,15-16,19H,10-14H2,2-4H3,(H,22,24)/t15-,16-,19+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate?
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate has a molecular weight of 340.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 11943196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).