ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate

C25H34N2O7 — CID 134786825

IUPACethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCN(CCOC)C2=O)N(C(=O)COC(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C25H34N2O7/c1-4-33-23(30)20-16-25(12-8-9-13-26(24(25)31)14-15-32-3)27(21(29)17-34-18(2)28)22(20)19-10-6-5-7-11-19/h5-7,10-11,20,22H,4,8-9,12-17H2,1-3H3/t20-,22-,25-/m0/s1
InChIKeyKOCBVCOCUSAHND-XTJBDQBJSA-N
MW474.55 g/mol
LogP2.10
Rot. Bonds8

About ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate

ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (PubChem CID 134786825) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
PubChem CID134786825
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Nameethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCN(CCOC)C2=O)N(C(=O)COC(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C25H34N2O7/c1-4-33-23(30)20-16-25(12-8-9-13-26(24(25)31)14-15-32-3)27(21(29)17-34-18(2)28)22(20)19-10-6-5-7-11-19/h5-7,10-11,20,22H,4,8-9,12-17H2,1-3H3/t20-,22-,25-/m0/s1
InChIKeyKOCBVCOCUSAHND-XTJBDQBJSA-N
XLogP2.10
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-O-tert-butyl 2-O,2-O'-diethyl 3-benzyl-7-methylidene-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,2,8-tricarboxylate
CID 16725146
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
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
ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786302
ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786480
ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786611
(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
CID 134786649
ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1-(prop-2-enylcarbamoyl)-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786662

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (CID 134786825) is ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is CCOC(=O)[C@H]1C[C@]2(CCCCN(CCOC)C2=O)N(C(=O)COC(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The InChIKey is KOCBVCOCUSAHND-XTJBDQBJSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-4-33-23(30)20-16-25(12-8-9-13-26(24(25)31)14-15-32-3)27(21(29)17-34-18(2)28)22(20)19-10-6-5-7-11-19/h5-7,10-11,20,22H,4,8-9,12-17H2,1-3H3/t20-,22-,25-/m0/s1.
What are the key properties of ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S)-1-(2-acetyloxyacetyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 134786825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).