methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C25H27NO2 — CID 91373114

IUPACmethyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C#CCc3ccccc3)cc1)N2C
InChIInChI=1S/C25H27NO2/c1-26-21-15-16-23(26)24(25(27)28-2)22(17-21)20-13-11-19(12-14-20)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-24H,9,15-17H2,1-2H3/t21?,22-,23?,24+/m1/s1
InChIKeyUQXSYPCRCBWDAJ-KTKPDYKZSA-N
MW373.50 g/mol
LogP4.02
Rot. Bonds3

About methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91373114) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91373114
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Namemethyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C#CCc3ccccc3)cc1)N2C
InChIInChI=1S/C25H27NO2/c1-26-21-15-16-23(26)24(25(27)28-2)22(17-21)20-13-11-19(12-14-20)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-24H,9,15-17H2,1-2H3/t21?,22-,23?,24+/m1/s1
InChIKeyUQXSYPCRCBWDAJ-KTKPDYKZSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl 8-methyl-3-[4-(4-phenylbut-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896925
methyl (3S,5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919598
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
2,3-dihydroxybutanedioic acid;methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21124918
methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 18756318
methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101064732
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 91373114) is methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C#CCc3ccccc3)cc1)N2C.
What is the InChIKey of methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is UQXSYPCRCBWDAJ-KTKPDYKZSA-N. The full InChI is InChI=1S/C25H27NO2/c1-26-21-15-16-23(26)24(25(27)28-2)22(17-21)20-13-11-19(12-14-20)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-14,21-24H,9,15-17H2,1-2H3/t21?,22-,23?,24+/m1/s1.
What are the key properties of methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-8-methyl-3-[4-(3-phenylprop-1-ynyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91373114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).