1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C19H25NO5S — CID 164695498

IUPAC1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCOCC1(C(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)CCC1
InChIInChI=1S/C19H25NO5S/c1-24-12-18(4-2-5-18)17(23)20-8-6-19(7-9-20)15-13(3-10-25-19)11-14(26-15)16(21)22/h11H,2-10,12H2,1H3,(H,21,22)
InChIKeyCMMKYWRGDFKPJN-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.65
Rot. Bonds4

About 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164695498) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164695498
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCOCC1(C(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)CCC1
InChIInChI=1S/C19H25NO5S/c1-24-12-18(4-2-5-18)17(23)20-8-6-19(7-9-20)15-13(3-10-25-19)11-14(26-15)16(21)22/h11H,2-10,12H2,1H3,(H,21,22)
InChIKeyCMMKYWRGDFKPJN-UHFFFAOYSA-N
XLogP2.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 165428161
1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696774
1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692583
1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164693002
1'-(2-chloro-5-fluorobenzoyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164691702
1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696098
1'-(2-aminopyridine-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 166615546
1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164691164
1'-(benzenesulfonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696246
1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696752
1'-(1-oxo-2,3-dihydroindene-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164695522
1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692421

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164695498) is 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is COCC1(C(=O)N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)CCC1.
What is the InChIKey of 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is CMMKYWRGDFKPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-24-12-18(4-2-5-18)17(23)20-8-6-19(7-9-20)15-13(3-10-25-19)11-14(26-15)16(21)22/h11H,2-10,12H2,1H3,(H,21,22).
What are the key properties of 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164695498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).