1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid

C12H21NO5S — CID 114284650

IUPAC1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21NO5S/c1-18-12(11(14)15)4-6-13(7-5-12)10-2-8-19(16,17)9-3-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyZZDRHQNEDSIHMU-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.13
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid

1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid (PubChem CID 114284650) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid
PubChem CID114284650
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid
SMILESCOC1(C(=O)O)CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21NO5S/c1-18-12(11(14)15)4-6-13(7-5-12)10-2-8-19(16,17)9-3-10/h10H,2-9H2,1H3,(H,14,15)
InChIKeyZZDRHQNEDSIHMU-UHFFFAOYSA-N
XLogP0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-4-ethoxypiperidine-4-carboxylic acid
CID 105466777
1-tert-butyl-4-methoxypiperidine-4-carboxylic acid
CID 105468787
4-methoxy-1-phenylpiperidine-4-carboxylic acid
CID 106821204
4-(4-acetylphenoxy)-1-cycloheptylpiperidine-4-carboxylic acid
CID 46993340
4-methyl-1-(4-methylcycloheptyl)piperidine-4-carboxylic acid
CID 65082997
1-cycloheptyl-4-hydroxypiperidine-4-carboxylic acid
CID 115055583
1-cyclopentyl-4-ethylpiperidine-4-carboxylic acid
CID 63126612
4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile
CID 22972927
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513152
1-cyclopropyl-4-fluoroazepane-4-carboxylic acid
CID 115022243
1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 65064274
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid (CID 114284650) is 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid is COC1(C(=O)O)CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid?
The InChIKey is ZZDRHQNEDSIHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-18-12(11(14)15)4-6-13(7-5-12)10-2-8-19(16,17)9-3-10/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid?
1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-4-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 114284650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).