5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid

C11H19NO4S — CID 165455343

IUPAC5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCS(=O)(=O)C2)CN1
InChIInChI=1S/C11H19NO4S/c13-11(14)10-4-3-8(6-12-10)9-2-1-5-17(15,16)7-9/h8-10,12H,1-7H2,(H,13,14)
InChIKeyDNYYCKVZBHPIJU-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.26
Rot. Bonds2

About 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid

5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid (PubChem CID 165455343) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
PubChem CID165455343
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCS(=O)(=O)C2)CN1
InChIInChI=1S/C11H19NO4S/c13-11(14)10-4-3-8(6-12-10)9-2-1-5-17(15,16)7-9/h8-10,12H,1-7H2,(H,13,14)
InChIKeyDNYYCKVZBHPIJU-UHFFFAOYSA-N
XLogP0.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methylpyrrolidin-3-yl)thiane 1,1-dioxide
CID 117269662
(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238236
(3R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70087919
(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238234
N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908870
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]piperidine-2-carboxylic acid
CID 165455278
5-hydroxypiperidine-2-carboxylic acid;hydrochloride
CID 50896271
(2R,5S)-5-hydroxypiperidine-2-carboxylic acid;hydrochloride
CID 146013112
methyl 5-cyclohexylpiperidine-2-carboxylate
CID 146049469
(5R)-5-methylpiperidine-2-carboxylic acid;hydrochloride
CID 173291135
(2S,5S)-1,4-diazocane-2,5-dicarboxylic acid
CID 71263287
N-(1,1-dioxothian-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 63922551

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
The IUPAC name of 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid (CID 165455343) is 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid is O=C(O)C1CCC(C2CCCS(=O)(=O)C2)CN1.
What is the InChIKey of 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
The InChIKey is DNYYCKVZBHPIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c13-11(14)10-4-3-8(6-12-10)9-2-1-5-17(15,16)7-9/h8-10,12H,1-7H2,(H,13,14).
What are the key properties of 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid?
5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 165455343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).