ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate

C14H18N2O3S — CID 7300416

IUPACethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=S)NC(=O)[C@@H](C#N)C12CCCCC2
InChIInChI=1S/C14H18N2O3S/c1-2-19-13(18)10-12(20)16-11(17)9(8-15)14(10)6-4-3-5-7-14/h9-10H,2-7H2,1H3,(H,16,17,20)/t9-,10-/m1/s1
InChIKeyPMRXCQSAOKXJGK-NXEZZACHSA-N
MW294.38 g/mol
LogP1.71
Rot. Bonds2

About ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate

ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate (PubChem CID 7300416) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate
PubChem CID7300416
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=S)NC(=O)[C@@H](C#N)C12CCCCC2
InChIInChI=1S/C14H18N2O3S/c1-2-19-13(18)10-12(20)16-11(17)9(8-15)14(10)6-4-3-5-7-14/h9-10H,2-7H2,1H3,(H,16,17,20)/t9-,10-/m1/s1
InChIKeyPMRXCQSAOKXJGK-NXEZZACHSA-N
XLogP1.71
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate with MolForge

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Related Compounds

S-prop-2-enyl (1R,5S)-1-cyano-2,4-dioxo-3-azaspiro[5.5]undecane-5-carbothioate
CID 7304282
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CID 12924411
ethyl 3-oxo-2-azaspiro[4.7]dodecane-1-carboxylate
CID 105360328
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate
CID 13477514
ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66918484
ethyl 2-[(3S,4S)-3-methyl-2-oxo-1-azaspiro[4.5]decan-4-yl]acetate
CID 101000541
3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 10635830
ethyl (7R,10R)-7-hydroxy-9-methylspiro[4.5]dec-8-ene-10-carboxylate
CID 131732744
ethyl (2S)-1-oxaspiro[2.5]octane-2-carboxylate
CID 908432
ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate
CID 6984581

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate?
The IUPAC name of ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate (CID 7300416) is ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate?
The canonical SMILES for ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate is CCOC(=O)[C@H]1C(=S)NC(=O)[C@@H](C#N)C12CCCCC2.
What is the InChIKey of ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate?
The InChIKey is PMRXCQSAOKXJGK-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-19-13(18)10-12(20)16-11(17)9(8-15)14(10)6-4-3-5-7-14/h9-10H,2-7H2,1H3,(H,16,17,20)/t9-,10-/m1/s1.
What are the key properties of ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate?
ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-1-cyano-2-oxo-4-sulfanylidene-3-azaspiro[5.5]undecane-5-carboxylate is sourced from PubChem (CID 7300416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).