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

C24H34N2O5 — CID 134786788

IUPACethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCCCCC(=O)N1CCC2(CC1)[C@H](C(=O)OCC)[C@@H](O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H34N2O5/c1-3-5-7-12-19(27)25-15-13-24(14-16-25)20(23(30)31-4-2)21(28)22(29)26(24)17-18-10-8-6-9-11-18/h6,8-11,20-21,28H,3-5,7,12-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyQTYIEABRRSODFI-LEWJYISDSA-N
MW430.55 g/mol
LogP2.51
Rot. Bonds8

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

ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 134786788) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID134786788
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Nameethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCCCCC(=O)N1CCC2(CC1)[C@H](C(=O)OCC)[C@@H](O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H34N2O5/c1-3-5-7-12-19(27)25-15-13-24(14-16-25)20(23(30)31-4-2)21(28)22(29)26(24)17-18-10-8-6-9-11-18/h6,8-11,20-21,28H,3-5,7,12-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyQTYIEABRRSODFI-LEWJYISDSA-N
XLogP2.51
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 134786788) is ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is CCCCCC(=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-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is QTYIEABRRSODFI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-3-5-7-12-19(27)25-15-13-24(14-16-25)20(23(30)31-4-2)21(28)22(29)26(24)17-18-10-8-6-9-11-18/h6,8-11,20-21,28H,3-5,7,12-17H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-benzyl-8-hexanoyl-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 134786788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).