ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate

C23H27NO2 — CID 100969299

IUPACethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12C[C@@H](c1ccccc1)N[C@@H](c1ccccc1)[C@@H]2C
InChIInChI=1S/C23H27NO2/c1-3-26-22(25)19-14-23(19)15-20(17-10-6-4-7-11-17)24-21(16(23)2)18-12-8-5-9-13-18/h4-13,16,19-21,24H,3,14-15H2,1-2H3/t16-,19?,20-,21+,23?/m0/s1
InChIKeyVTRYVONALYPYRT-OJTWQAEXSA-N
MW349.47 g/mol
LogP4.67
Rot. Bonds4

About ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate

ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 100969299) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID100969299
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nameethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12C[C@@H](c1ccccc1)N[C@@H](c1ccccc1)[C@@H]2C
InChIInChI=1S/C23H27NO2/c1-3-26-22(25)19-14-23(19)15-20(17-10-6-4-7-11-17)24-21(16(23)2)18-12-8-5-9-13-18/h4-13,16,19-21,24H,3,14-15H2,1-2H3/t16-,19?,20-,21+,23?/m0/s1
InChIKeyVTRYVONALYPYRT-OJTWQAEXSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
(2R,3R,4R,6R)-4-benzyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 124714824
(2R,3R,4S,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 98713917
(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
CID 3055781
(2S,3S,4S,6R)-4-butyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 11903564
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate
CID 92961114
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate (CID 100969299) is ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate is CCOC(=O)C1CC12C[C@@H](c1ccccc1)N[C@@H](c1ccccc1)[C@@H]2C.
What is the InChIKey of ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is VTRYVONALYPYRT-OJTWQAEXSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-26-22(25)19-14-23(19)15-20(17-10-6-4-7-11-17)24-21(16(23)2)18-12-8-5-9-13-18/h4-13,16,19-21,24H,3,14-15H2,1-2H3/t16-,19?,20-,21+,23?/m0/s1.
What are the key properties of ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate?
ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 100969299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).