ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C23H30N2O7 — CID 134786234

IUPACethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)CC(=O)N1CCC2(CC1)[C@H](C(=O)OCC)[C@@H](O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H30N2O7/c1-3-31-18(27)14-17(26)24-12-10-23(11-13-24)19(22(30)32-4-2)20(28)21(29)25(23)15-16-8-6-5-7-9-16/h5-9,19-20,28H,3-4,10-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyZIMSNRCACWDVOO-VQTJNVASSA-N
MW446.50 g/mol
LogP0.88
Rot. Bonds7

About ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 134786234) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID134786234
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Nameethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)CC(=O)N1CCC2(CC1)[C@H](C(=O)OCC)[C@@H](O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C23H30N2O7/c1-3-31-18(27)14-17(26)24-12-10-23(11-13-24)19(22(30)32-4-2)20(28)21(29)25(23)15-16-8-6-5-7-9-16/h5-9,19-20,28H,3-4,10-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyZIMSNRCACWDVOO-VQTJNVASSA-N
XLogP0.88
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 134786234) is ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is CCOC(=O)CC(=O)N1CCC2(CC1)[C@H](C(=O)OCC)[C@@H](O)C(=O)N2Cc1ccccc1.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is ZIMSNRCACWDVOO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-3-31-18(27)14-17(26)24-12-10-23(11-13-24)19(22(30)32-4-2)20(28)21(29)25(23)15-16-8-6-5-7-9-16/h5-9,19-20,28H,3-4,10-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-benzyl-8-(3-ethoxy-3-oxopropanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 134786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).