ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate

C26H36N2O5 — CID 134786980

IUPACethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESC=CCCC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)C[C@]12CCCCN(CCOC)C2=O
InChIInChI=1S/C26H36N2O5/c1-4-6-14-22(29)28-23(20-12-8-7-9-13-20)21(24(30)33-5-2)19-26(28)15-10-11-16-27(25(26)31)17-18-32-3/h4,7-9,12-13,21,23H,1,5-6,10-11,14-19H2,2-3H3/t21-,23-,26-/m0/s1
InChIKeyIWTKCKSQNHQZSQ-KJOQGJGQSA-N
MW456.58 g/mol
LogP3.50
Rot. Bonds9

About ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate

ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (PubChem CID 134786980) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
PubChem CID134786980
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Nameethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESC=CCCC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)C[C@]12CCCCN(CCOC)C2=O
InChIInChI=1S/C26H36N2O5/c1-4-6-14-22(29)28-23(20-12-8-7-9-13-20)21(24(30)33-5-2)19-26(28)15-10-11-16-27(25(26)31)17-18-32-3/h4,7-9,12-13,21,23H,1,5-6,10-11,14-19H2,2-3H3/t21-,23-,26-/m0/s1
InChIKeyIWTKCKSQNHQZSQ-KJOQGJGQSA-N
XLogP3.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (CID 134786980) is ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is C=CCCC(=O)N1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)C[C@]12CCCCN(CCOC)C2=O.
What is the InChIKey of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The InChIKey is IWTKCKSQNHQZSQ-KJOQGJGQSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-4-6-14-22(29)28-23(20-12-8-7-9-13-20)21(24(30)33-5-2)19-26(28)15-10-11-16-27(25(26)31)17-18-32-3/h4,7-9,12-13,21,23H,1,5-6,10-11,14-19H2,2-3H3/t21-,23-,26-/m0/s1.
What are the key properties of ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S)-10-(2-methoxyethyl)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 134786980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).