3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid

C15H25NO3S — CID 79894442

IUPAC3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C2CCOC3(CCSC3)C2)C1
InChIInChI=1S/C15H25NO3S/c1-14(13(17)18)4-2-6-16(10-14)12-3-7-19-15(9-12)5-8-20-11-15/h12H,2-11H2,1H3,(H,17,18)
InChIKeyPXPVCEBJQKNAGL-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.23
Rot. Bonds2

About 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid

3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid (PubChem CID 79894442) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid
PubChem CID79894442
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C2CCOC3(CCSC3)C2)C1
InChIInChI=1S/C15H25NO3S/c1-14(13(17)18)4-2-6-16(10-14)12-3-7-19-15(9-12)5-8-20-11-15/h12H,2-11H2,1H3,(H,17,18)
InChIKeyPXPVCEBJQKNAGL-UHFFFAOYSA-N
XLogP2.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidin-3-yl]ethanol
CID 79920547
N-methyl-1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidin-3-yl]methanamine
CID 79901473
3-methyl-1-(3,3,5,5-tetramethylcyclohexyl)piperidine-3-carboxylic acid
CID 103961419
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-4-carboxylic acid
CID 106744745
2-[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)piperidin-3-yl]acetic acid
CID 79901134
[(2S)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrrolidin-2-yl]methanol
CID 79919781
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidin-2-yl]methanol
CID 79919988
2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidin-4-yl]oxyethanol
CID 82691820
1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrrolidin-2-yl]propan-2-ol
CID 114338580
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-2-carbothioamide
CID 79905876
3-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 65068628

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid (CID 79894442) is 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C2CCOC3(CCSC3)C2)C1.
What is the InChIKey of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid?
The InChIKey is PXPVCEBJQKNAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-14(13(17)18)4-2-6-16(10-14)12-3-7-19-15(9-12)5-8-20-11-15/h12H,2-11H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid?
3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid has a molecular weight of 299.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 79894442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).