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

C24H34N2O5 — CID 134786288

IUPACethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN(C(=O)C(CC)CC)CC2
InChIInChI=1S/C24H34N2O5/c1-4-18(5-2)21(28)25-14-12-24(13-15-25)19(23(30)31-6-3)20(27)22(29)26(24)16-17-10-8-7-9-11-17/h7-11,18-20,27H,4-6,12-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyPNSJRLIRWIJPQP-VQTJNVASSA-N
MW430.55 g/mol
LogP2.37
Rot. Bonds7

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

ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 134786288) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID134786288
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Nameethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN(C(=O)C(CC)CC)CC2
InChIInChI=1S/C24H34N2O5/c1-4-18(5-2)21(28)25-14-12-24(13-15-25)19(23(30)31-6-3)20(27)22(29)26(24)16-17-10-8-7-9-11-17/h7-11,18-20,27H,4-6,12-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyPNSJRLIRWIJPQP-VQTJNVASSA-N
XLogP2.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 134786288) is ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is CCOC(=O)[C@@H]1[C@@H](O)C(=O)N(Cc2ccccc2)C12CCN(C(=O)C(CC)CC)CC2.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is PNSJRLIRWIJPQP-VQTJNVASSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-4-18(5-2)21(28)25-14-12-24(13-15-25)19(23(30)31-6-3)20(27)22(29)26(24)16-17-10-8-7-9-11-17/h7-11,18-20,27H,4-6,12-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
ethyl (3R,4S)-1-benzyl-8-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 2.37, 7 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-(2-ethylbutanoyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 134786288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).