ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate

C15H22N2O4S — CID 15892493

IUPACethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(N2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C15H22N2O4S/c1-3-19-14(18)11-10(2)13(22-12(11)16)17-6-4-15(5-7-17)20-8-9-21-15/h3-9,16H2,1-2H3
InChIKeyKBZNBFXPZWLYHP-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate (PubChem CID 15892493) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate
PubChem CID15892493
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(N2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C15H22N2O4S/c1-3-19-14(18)11-10(2)13(22-12(11)16)17-6-4-15(5-7-17)20-8-9-21-15/h3-9,16H2,1-2H3
InChIKeyKBZNBFXPZWLYHP-UHFFFAOYSA-N
XLogP2.16
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate (CID 15892493) is ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(N2CCC3(CC2)OCCO3)c1C.
What is the InChIKey of ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate?
The InChIKey is KBZNBFXPZWLYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-19-14(18)11-10(2)13(22-12(11)16)17-6-4-15(5-7-17)20-8-9-21-15/h3-9,16H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 15892493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).