ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate

C14H19NO5 — CID 7335029

IUPACethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@H]1C#N
InChIInChI=1S/C14H19NO5/c1-4-18-11(16)10-9(7-15)14(20-12(10)17)5-6-19-13(2,3)8-14/h9-10H,4-6,8H2,1-3H3/t9-,10+,14-/m0/s1
InChIKeyLHLUYJVQNYEOKY-RBZYPMLTSA-N
MW281.31 g/mol
LogP1.19
Rot. Bonds2

About ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate

ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate (PubChem CID 7335029) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
PubChem CID7335029
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@H]1C#N
InChIInChI=1S/C14H19NO5/c1-4-18-11(16)10-9(7-15)14(20-12(10)17)5-6-19-13(2,3)8-14/h9-10H,4-6,8H2,1-3H3/t9-,10+,14-/m0/s1
InChIKeyLHLUYJVQNYEOKY-RBZYPMLTSA-N
XLogP1.19
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,4S,5R)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
CID 98133970
7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 537023
N,N-dibutyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 4315062
ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 755304
ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate
CID 793360
ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 838970
ethyl 2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]prop-2-enoate
CID 7061468
ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate
CID 12924411
ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
CID 71401178
ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
CID 7480502
7,7-dimethyl-2-oxo-N-(2-phenylethyl)-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 3239408
ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate
CID 7300416

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate (CID 7335029) is ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@H]1C#N.
What is the InChIKey of ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is LHLUYJVQNYEOKY-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-18-11(16)10-9(7-15)14(20-12(10)17)5-6-19-13(2,3)8-14/h9-10H,4-6,8H2,1-3H3/t9-,10+,14-/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 7335029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).