methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate

C22H22ClNO3 — CID 54754185

IUPACmethyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@]2(CCCC2=O)[C@H]1c1ccccc1
InChIInChI=1S/C22H22ClNO3/c1-27-21(26)19-18(14-6-3-2-4-7-14)22(13-5-8-17(22)25)20(24-19)15-9-11-16(23)12-10-15/h2-4,6-7,9-12,18-20,24H,5,8,13H2,1H3/t18-,19+,20+,22+/m0/s1
InChIKeyAERXJSHYGDNHJF-GPQLQYNLSA-N
MW383.88 g/mol
LogP4.05
Rot. Bonds3

About methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate

methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate (PubChem CID 54754185) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate
PubChem CID54754185
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Namemethyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@]2(CCCC2=O)[C@H]1c1ccccc1
InChIInChI=1S/C22H22ClNO3/c1-27-21(26)19-18(14-6-3-2-4-7-14)22(13-5-8-17(22)25)20(24-19)15-9-11-16(23)12-10-15/h2-4,6-7,9-12,18-20,24H,5,8,13H2,1H3/t18-,19+,20+,22+/m0/s1
InChIKeyAERXJSHYGDNHJF-GPQLQYNLSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 132530449
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945218
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(4-chlorophenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957507
methyl (2S,3S,4S,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959645
methyl (2S,3R,4R,5R)-4-(4-chlorobenzoyl)-3-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962805
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-methyl-5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962806
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-5-cyclohexyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962807
methyl (2S,3R,4R,5S)-4-(4-chlorobenzoyl)-3-ethyl-5-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134962808
methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate
CID 138978760
methyl (2S,3R,4R,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2,3-dimethyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 139125937
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 14062331
methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(cyclobutylamino)carbonyl]-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 25376168

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate (CID 54754185) is methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(Cl)cc2)[C@@]2(CCCC2=O)[C@H]1c1ccccc1.
What is the InChIKey of methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate?
The InChIKey is AERXJSHYGDNHJF-GPQLQYNLSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-27-21(26)19-18(14-6-3-2-4-7-14)22(13-5-8-17(22)25)20(24-19)15-9-11-16(23)12-10-15/h2-4,6-7,9-12,18-20,24H,5,8,13H2,1H3/t18-,19+,20+,22+/m0/s1.
What are the key properties of methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate?
methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R,5R)-1-(4-chlorophenyl)-9-oxo-4-phenyl-2-azaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 54754185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).