ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate

C14H28N2O4S — CID 106487613

IUPACethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)(CN)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H28N2O4S/c1-4-14(11-15,13(17)20-5-2)9-12-7-6-8-16(10-12)21(3,18)19/h12H,4-11,15H2,1-3H3
InChIKeyUHTVEGGOTILYQI-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.97
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate

ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate (PubChem CID 106487613) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate
PubChem CID106487613
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Nameethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)(CN)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H28N2O4S/c1-4-14(11-15,13(17)20-5-2)9-12-7-6-8-16(10-12)21(3,18)19/h12H,4-11,15H2,1-3H3
InChIKeyUHTVEGGOTILYQI-UHFFFAOYSA-N
XLogP0.97
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(aminomethyl)-2-(cyclohexylmethyl)butanoate
CID 106487604
2-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
CID 79621958
2-fluoro-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 112565048
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612929
3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
CID 79622675
2-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]propan-1-amine
CID 79604534
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116747630
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate (CID 106487613) is ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate is CCOC(=O)C(CC)(CN)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate?
The InChIKey is UHTVEGGOTILYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-4-14(11-15,13(17)20-5-2)9-12-7-6-8-16(10-12)21(3,18)19/h12H,4-11,15H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate?
ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate has a molecular weight of 320.46 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate is sourced from PubChem (CID 106487613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).