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

C20H26N2O4 — CID 134786302

IUPACethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCNC2=O)N(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O4/c1-3-26-18(24)16-13-20(11-7-8-12-21-19(20)25)22(14(2)23)17(16)15-9-5-4-6-10-15/h4-6,9-10,16-17H,3,7-8,11-13H2,1-2H3,(H,21,25)/t16-,17-,20-/m0/s1
InChIKeyOKBSKHUXVRSPBT-ZWOKBUDYSA-N
MW358.44 g/mol
LogP2.20
Rot. Bonds3

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

ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (PubChem CID 134786302) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
PubChem CID134786302
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCNC2=O)N(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O4/c1-3-26-18(24)16-13-20(11-7-8-12-21-19(20)25)22(14(2)23)17(16)15-9-5-4-6-10-15/h4-6,9-10,16-17H,3,7-8,11-13H2,1-2H3,(H,21,25)/t16-,17-,20-/m0/s1
InChIKeyOKBSKHUXVRSPBT-ZWOKBUDYSA-N
XLogP2.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (CID 134786302) is ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is CCOC(=O)[C@H]1C[C@]2(CCCCNC2=O)N(C(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The InChIKey is OKBSKHUXVRSPBT-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-26-18(24)16-13-20(11-7-8-12-21-19(20)25)22(14(2)23)17(16)15-9-5-4-6-10-15/h4-6,9-10,16-17H,3,7-8,11-13H2,1-2H3,(H,21,25)/t16-,17-,20-/m0/s1.
What are the key properties of ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 134786302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).