ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate

C18H21F2NO3 — CID 67108503

IUPACethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(F)cc(F)c3)C2=O)C1
InChIInChI=1S/C18H21F2NO3/c1-2-24-16(22)12-4-3-5-18(11-12)6-7-21(17(18)23)15-9-13(19)8-14(20)10-15/h8-10,12H,2-7,11H2,1H3/t12-,18+/m1/s1
InChIKeyMBEIZLABMXEYSA-XIKOKIGWSA-N
MW337.37 g/mol
LogP3.44
Rot. Bonds3

About ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate

ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate (PubChem CID 67108503) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate
PubChem CID67108503
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nameethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(F)cc(F)c3)C2=O)C1
InChIInChI=1S/C18H21F2NO3/c1-2-24-16(22)12-4-3-5-18(11-12)6-7-21(17(18)23)15-9-13(19)8-14(20)10-15/h8-10,12H,2-7,11H2,1H3/t12-,18+/m1/s1
InChIKeyMBEIZLABMXEYSA-XIKOKIGWSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate (CID 67108503) is ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate is CCOC(=O)[C@@H]1CCC[C@]2(CCN(c3cc(F)cc(F)c3)C2=O)C1.
What is the InChIKey of ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is MBEIZLABMXEYSA-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H21F2NO3/c1-2-24-16(22)12-4-3-5-18(11-12)6-7-21(17(18)23)15-9-13(19)8-14(20)10-15/h8-10,12H,2-7,11H2,1H3/t12-,18+/m1/s1.
What are the key properties of ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate?
ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 67108503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).