tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate

C24H25NO3 — CID 102497691

IUPACtert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
SMILESCOc1ccc(C#CC2C[C@@H]3c4ccccc4[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H25NO3/c1-24(2,3)28-23(26)25-21-15-17(22(25)20-8-6-5-7-19(20)21)12-9-16-10-13-18(27-4)14-11-16/h5-8,10-11,13-14,17,21-22H,15H2,1-4H3/t17?,21-,22+/m1/s1
InChIKeyWPFQGJIGEYDRFK-RRNUJPESSA-N
MW375.47 g/mol
LogP5.10
Rot. Bonds1

About tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate

tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate (PubChem CID 102497691) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
PubChem CID102497691
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Nametert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
SMILESCOc1ccc(C#CC2C[C@@H]3c4ccccc4[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H25NO3/c1-24(2,3)28-23(26)25-21-15-17(22(25)20-8-6-5-7-19(20)21)12-9-16-10-13-18(27-4)14-11-16/h5-8,10-11,13-14,17,21-22H,15H2,1-4H3/t17?,21-,22+/m1/s1
InChIKeyWPFQGJIGEYDRFK-RRNUJPESSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate with MolForge

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Related Compounds

9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134953311
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
CID 90673059
tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 24740995
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424
tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11537798
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
CID 20737850
tert-butyl (E)-5-(4-methoxyphenyl)pent-2-en-4-ynoate
CID 102425561
tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134934834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate (CID 102497691) is tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate is COc1ccc(C#CC2C[C@@H]3c4ccccc4[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The InChIKey is WPFQGJIGEYDRFK-RRNUJPESSA-N. The full InChI is InChI=1S/C24H25NO3/c1-24(2,3)28-23(26)25-21-15-17(22(25)20-8-6-5-7-19(20)21)12-9-16-10-13-18(27-4)14-11-16/h5-8,10-11,13-14,17,21-22H,15H2,1-4H3/t17?,21-,22+/m1/s1.
What are the key properties of tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 102497691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).