2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid

C13H22N2O5S — CID 106813636

IUPAC2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c16-12(17)7-14-6-10-2-1-4-15(8-10)13(18)11-3-5-21(19,20)9-11/h10-11,14H,1-9H2,(H,16,17)
InChIKeyMBXUBFLDKYLVRB-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.67
Rot. Bonds5

About 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813636) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813636
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22N2O5S/c16-12(17)7-14-6-10-2-1-4-15(8-10)13(18)11-3-5-21(19,20)9-11/h10-11,14H,1-9H2,(H,16,17)
InChIKeyMBXUBFLDKYLVRB-UHFFFAOYSA-N
XLogP-0.67
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(bicyclo[3.1.0]hexane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813626
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982
2-[1-(cycloheptanecarbonyl)piperidin-3-yl]acetic acid
CID 62691115
2-[[1-(2-methylcyclopentanecarbonyl)piperidin-3-yl]methylamino]acetic acid
CID 107181189
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81042258
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
CID 62216122
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 65023448
[(3R)-3-(dimethylamino)piperidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 100672566
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398426

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813636) is 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(C(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is MBXUBFLDKYLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c16-12(17)7-14-6-10-2-1-4-15(8-10)13(18)11-3-5-21(19,20)9-11/h10-11,14H,1-9H2,(H,16,17).
What are the key properties of 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 318.40 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).