[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

C12H22N2O3S — CID 103440929

IUPAC[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESCC1CCN(C(=O)C2CCS(=O)(=O)C2)C(CN)C1
InChIInChI=1S/C12H22N2O3S/c1-9-2-4-14(11(6-9)7-13)12(15)10-3-5-18(16,17)8-10/h9-11H,2-8,13H2,1H3
InChIKeyNMTRWEASVAYVPL-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.01
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 103440929) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID103440929
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESCC1CCN(C(=O)C2CCS(=O)(=O)C2)C(CN)C1
InChIInChI=1S/C12H22N2O3S/c1-9-2-4-14(11(6-9)7-13)12(15)10-3-5-18(16,17)8-10/h9-11H,2-8,13H2,1H3
InChIKeyNMTRWEASVAYVPL-UHFFFAOYSA-N
XLogP0.01
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N,N,4-trimethylpiperidine-1-carboxamide
CID 103441346
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
2-(aminomethyl)-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 103441340
(2R)-2-amino-1-[2-(aminomethyl)-4-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130743724
methyl 2-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-2-yl]acetate
CID 61010521
1-(1,1-dioxothiolane-3-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427094
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylsulfonylethanone
CID 103440864
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylpentan-1-one
CID 103440808
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
2-(aminomethyl)-4-methyl-N-phenylpiperidine-1-carboxamide
CID 103441332
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 103441005

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 103440929) is [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is CC1CCN(C(=O)C2CCS(=O)(=O)C2)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is NMTRWEASVAYVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9-2-4-14(11(6-9)7-13)12(15)10-3-5-18(16,17)8-10/h9-11H,2-8,13H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 274.39 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 103440929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).