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

C23H30N2O4 — CID 134786611

IUPACethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCN(C)C2=O)N(C(=O)C2CC2)[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-3-29-21(27)18-15-23(13-7-8-14-24(2)22(23)28)25(20(26)17-11-12-17)19(18)16-9-5-4-6-10-16/h4-6,9-10,17-19H,3,7-8,11-15H2,1-2H3/t18-,19-,23-/m0/s1
InChIKeyTXHRYIUTBXJQTN-YDHSSHFGSA-N
MW398.50 g/mol
LogP2.93
Rot. Bonds4

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

ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (PubChem CID 134786611) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
PubChem CID134786611
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCN(C)C2=O)N(C(=O)C2CC2)[C@H]1c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-3-29-21(27)18-15-23(13-7-8-14-24(2)22(23)28)25(20(26)17-11-12-17)19(18)16-9-5-4-6-10-16/h4-6,9-10,17-19H,3,7-8,11-15H2,1-2H3/t18-,19-,23-/m0/s1
InChIKeyTXHRYIUTBXJQTN-YDHSSHFGSA-N
XLogP2.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (CID 134786611) is ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is CCOC(=O)[C@H]1C[C@]2(CCCCN(C)C2=O)N(C(=O)C2CC2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The InChIKey is TXHRYIUTBXJQTN-YDHSSHFGSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-29-21(27)18-15-23(13-7-8-14-24(2)22(23)28)25(20(26)17-11-12-17)19(18)16-9-5-4-6-10-16/h4-6,9-10,17-19H,3,7-8,11-15H2,1-2H3/t18-,19-,23-/m0/s1.
What are the key properties of ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 134786611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).