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

C22H28N2O5 — CID 134786587

IUPACethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-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)C1CC1)CC2
InChIInChI=1S/C22H28N2O5/c1-2-29-21(28)17-18(25)20(27)24(14-15-6-4-3-5-7-15)22(17)10-12-23(13-11-22)19(26)16-8-9-16/h3-7,16-18,25H,2,8-14H2,1H3/t17-,18+/m0/s1
InChIKeyXFWOKYFPUOPZML-ZWKOTPCHSA-N
MW400.48 g/mol
LogP1.34
Rot. Bonds5

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

ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 134786587) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID134786587
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nameethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-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)C1CC1)CC2
InChIInChI=1S/C22H28N2O5/c1-2-29-21(28)17-18(25)20(27)24(14-15-6-4-3-5-7-15)22(17)10-12-23(13-11-22)19(26)16-8-9-16/h3-7,16-18,25H,2,8-14H2,1H3/t17-,18+/m0/s1
InChIKeyXFWOKYFPUOPZML-ZWKOTPCHSA-N
XLogP1.34
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.34
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-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 134786587) is ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-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)C1CC1)CC2.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is XFWOKYFPUOPZML-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-2-29-21(28)17-18(25)20(27)24(14-15-6-4-3-5-7-15)22(17)10-12-23(13-11-22)19(26)16-8-9-16/h3-7,16-18,25H,2,8-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
ethyl (3R,4S)-1-benzyl-8-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.34, 5 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-(cyclopropanecarbonyl)-3-hydroxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 134786587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).