ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate

C11H22NO2+ — CID 6950355

IUPACethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate
SMILESCCOC(=O)CC[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C11H21NO2/c1-3-14-11(13)6-8-12-7-4-5-10(2)9-12/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyAATMBDYQEPKVEN-JTQLQIEISA-O
MW200.30 g/mol
LogP0.25
Rot. Bonds4

About ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate

ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate (PubChem CID 6950355) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate
PubChem CID6950355
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Nameethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate
SMILESCCOC(=O)CC[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C11H21NO2/c1-3-14-11(13)6-8-12-7-4-5-10(2)9-12/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyAATMBDYQEPKVEN-JTQLQIEISA-O
XLogP0.25
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate (CID 6950355) is ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate is CCOC(=O)CC[NH+]1CCC[C@H](C)C1.
What is the InChIKey of ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate?
The InChIKey is AATMBDYQEPKVEN-JTQLQIEISA-O. The full InChI is InChI=1S/C11H21NO2/c1-3-14-11(13)6-8-12-7-4-5-10(2)9-12/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate?
ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate has a molecular weight of 200.30 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanoate is sourced from PubChem (CID 6950355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).