(2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid

C22H30N2O6 — CID 134786675

IUPAC(2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
SMILESCCOC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)O)C[C@]12CCCCN(CCOC)C2=O
InChIInChI=1S/C22H30N2O6/c1-3-30-21(28)24-18(16-9-5-4-6-10-16)17(19(25)26)15-22(24)11-7-8-12-23(20(22)27)13-14-29-2/h4-6,9-10,17-18H,3,7-8,11-15H2,1-2H3,(H,25,26)/t17-,18-,22-/m0/s1
InChIKeyYQCVLWYBOLRPDD-SPEDKVCISA-N
MW418.49 g/mol
LogP2.69
Rot. Bonds6

About (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid

(2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid (PubChem CID 134786675) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
PubChem CID134786675
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name(2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
SMILESCCOC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)O)C[C@]12CCCCN(CCOC)C2=O
InChIInChI=1S/C22H30N2O6/c1-3-30-21(28)24-18(16-9-5-4-6-10-16)17(19(25)26)15-22(24)11-7-8-12-23(20(22)27)13-14-29-2/h4-6,9-10,17-18H,3,7-8,11-15H2,1-2H3,(H,25,26)/t17-,18-,22-/m0/s1
InChIKeyYQCVLWYBOLRPDD-SPEDKVCISA-N
XLogP2.69
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S*,4S*,5R*)-5-(2-fluorophenyl)-4-{[(3-hydroxypropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid
CID 56746646
(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 56750702
(2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(2-hydroxyethyl)(methyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid
CID 56753112
ethyl (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132461761
(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
CID 134786475
(2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56740099
(2S*,4S*,5R*)-4-{[(2-carboxyethyl)amino]carbonyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 56743596
(2R,3S,5S)-1-(2-cyclopentylacetyl)-3-(hydroxymethyl)-10-methyl-2-phenyl-1,10-diazaspiro[4.6]undecan-11-one
CID 132458470
ethyl (2R,3S,5S)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132459127
ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132461867
2-methylpropyl (2R,3S,5S)-3-(hydroxymethyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 132463379
ethyl (2R,3S,5S)-1-(ethylcarbamoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132463824

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The IUPAC name of (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid (CID 134786675) is (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid.
What is the SMILES notation for (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The canonical SMILES for (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid is CCOC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)O)C[C@]12CCCCN(CCOC)C2=O.
What is the InChIKey of (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
The InChIKey is YQCVLWYBOLRPDD-SPEDKVCISA-N. The full InChI is InChI=1S/C22H30N2O6/c1-3-30-21(28)24-18(16-9-5-4-6-10-16)17(19(25)26)15-22(24)11-7-8-12-23(20(22)27)13-14-29-2/h4-6,9-10,17-18H,3,7-8,11-15H2,1-2H3,(H,25,26)/t17-,18-,22-/m0/s1.
What are the key properties of (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid?
(2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid is sourced from PubChem (CID 134786675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).