4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid

C16H21NO5S — CID 166290099

IUPAC4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CC(=O)N2CC(CO)CC23CCOCC3)cs1
InChIInChI=1S/C16H21NO5S/c18-9-12-7-16(1-3-22-4-2-16)17(8-12)14(19)6-11-5-13(15(20)21)23-10-11/h5,10,12,18H,1-4,6-9H2,(H,20,21)
InChIKeyABLLWIIIUGMALE-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.38
Rot. Bonds4

About 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid

4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid (PubChem CID 166290099) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid
PubChem CID166290099
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CC(=O)N2CC(CO)CC23CCOCC3)cs1
InChIInChI=1S/C16H21NO5S/c18-9-12-7-16(1-3-22-4-2-16)17(8-12)14(19)6-11-5-13(15(20)21)23-10-11/h5,10,12,18H,1-4,6-9H2,(H,20,21)
InChIKeyABLLWIIIUGMALE-UHFFFAOYSA-N
XLogP1.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid (CID 166290099) is 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid is O=C(O)c1cc(CC(=O)N2CC(CO)CC23CCOCC3)cs1.
What is the InChIKey of 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid?
The InChIKey is ABLLWIIIUGMALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c18-9-12-7-16(1-3-22-4-2-16)17(8-12)14(19)6-11-5-13(15(20)21)23-10-11/h5,10,12,18H,1-4,6-9H2,(H,20,21).
What are the key properties of 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid?
4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166290099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).