1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate

C15H21NO3S — CID 102899793

IUPAC1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCC2CCC3(CCCC3)O2)cc1N
InChIInChI=1S/C15H21NO3S/c1-10-12(16)8-13(20-10)14(17)18-9-11-4-7-15(19-11)5-2-3-6-15/h8,11H,2-7,9,16H2,1H3
InChIKeyDIXHWILDTOCYJX-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.29
Rot. Bonds3

About 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate

1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 102899793) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID102899793
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCC2CCC3(CCCC3)O2)cc1N
InChIInChI=1S/C15H21NO3S/c1-10-12(16)8-13(20-10)14(17)18-9-11-4-7-15(19-11)5-2-3-6-15/h8,11H,2-7,9,16H2,1H3
InChIKeyDIXHWILDTOCYJX-UHFFFAOYSA-N
XLogP3.29
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate (CID 102899793) is 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCC2CCC3(CCCC3)O2)cc1N.
What is the InChIKey of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is DIXHWILDTOCYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-12(16)8-13(20-10)14(17)18-9-11-4-7-15(19-11)5-2-3-6-15/h8,11H,2-7,9,16H2,1H3.
What are the key properties of 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate?
1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 102899793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).