methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

C10H19N2O3+ — CID 8754462

IUPACmethyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+]([C@@H](C)C(N)=O)CC1
InChIInChI=1S/C10H18N2O3/c1-7(9(11)13)12-5-3-8(4-6-12)10(14)15-2/h7-8H,3-6H2,1-2H3,(H2,11,13)/p+1/t7-/m0/s1
InChIKeyZEERLFKFCJNTBF-ZETCQYMHSA-O
MW215.27 g/mol
LogP-1.67
Rot. Bonds3

About methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate

methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (PubChem CID 8754462) has the molecular formula C10H19N2O3+ and a molecular weight of 215.27 g/mol. Its IUPAC name is methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
PubChem CID8754462
Molecular FormulaC10H19N2O3+
Molecular Weight215.27 g/mol
Exact Mass215.14
IUPAC Namemethyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+]([C@@H](C)C(N)=O)CC1
InChIInChI=1S/C10H18N2O3/c1-7(9(11)13)12-5-3-8(4-6-12)10(14)15-2/h7-8H,3-6H2,1-2H3,(H2,11,13)/p+1/t7-/m0/s1
InChIKeyZEERLFKFCJNTBF-ZETCQYMHSA-O
XLogP-1.67
TPSA73.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate (CID 8754462) is methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+]([C@@H](C)C(N)=O)CC1.
What is the InChIKey of methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is ZEERLFKFCJNTBF-ZETCQYMHSA-O. The full InChI is InChI=1S/C10H18N2O3/c1-7(9(11)13)12-5-3-8(4-6-12)10(14)15-2/h7-8H,3-6H2,1-2H3,(H2,11,13)/p+1/t7-/m0/s1.
What are the key properties of methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate?
methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 215.27 g/mol, XLogP of -1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-amino-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).