ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate

C20H30N2O7S — CID 50789892

IUPACethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)CC)CC3)CC1
InChIInChI=1S/C20H30N2O7S/c1-4-28-19(25)15-6-10-21(11-7-15)17(23)16-14(3)18(24)29-20(16)8-12-22(13-9-20)30(26,27)5-2/h15H,4-13H2,1-3H3
InChIKeyFRXZZIXDWQXQLR-UHFFFAOYSA-N
MW442.53 g/mol
LogP0.85
Rot. Bonds5

About ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate

ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate (PubChem CID 50789892) has the molecular formula C20H30N2O7S and a molecular weight of 442.53 g/mol. Its IUPAC name is ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate
PubChem CID50789892
Molecular FormulaC20H30N2O7S
Molecular Weight442.53 g/mol
Exact Mass442.18
IUPAC Nameethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)CC)CC3)CC1
InChIInChI=1S/C20H30N2O7S/c1-4-28-19(25)15-6-10-21(11-7-15)17(23)16-14(3)18(24)29-20(16)8-12-22(13-9-20)30(26,27)5-2/h15H,4-13H2,1-3H3
InChIKeyFRXZZIXDWQXQLR-UHFFFAOYSA-N
XLogP0.85
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-[4-(morpholin-4-ylsulfonylmethyl)benzoyl]piperidine-4-carboxylate
CID 92671777
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-8-ethyl-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 20906660
N-(5-chloro-2-methylphenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789844
ethyl 1-(2-chloroethylsulfonyl)piperidine-4-carboxylate
CID 107650934
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-(4-aminopiperidin-1-yl)sulfonylpiperidine-4-carboxylate;hydrochloride
CID 177052799
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-(4,5-dimethylfuran-2-carbonyl)piperidine-4-carboxylate
CID 110697653
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55403884
ethyl 1-[1-(aminomethyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 113312720

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate (CID 50789892) is ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)CC)CC3)CC1.
What is the InChIKey of ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is FRXZZIXDWQXQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7S/c1-4-28-19(25)15-6-10-21(11-7-15)17(23)16-14(3)18(24)29-20(16)8-12-22(13-9-20)30(26,27)5-2/h15H,4-13H2,1-3H3.
What are the key properties of ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate?
ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 50789892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).