methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate

C13H25N2O3+ — CID 8754628

IUPACmethyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+]([C@H](C)C(=O)NC(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)14-12(16)10(3)15-7-5-11(6-8-15)13(17)18-4/h9-11H,5-8H2,1-4H3,(H,14,16)/p+1/t10-/m1/s1
InChIKeyZJHDYNWTLBSVIG-SNVBAGLBSA-O
MW257.35 g/mol
LogP-0.63
Rot. Bonds4

About methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate

methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate (PubChem CID 8754628) has the molecular formula C13H25N2O3+ and a molecular weight of 257.35 g/mol. Its IUPAC name is methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate
PubChem CID8754628
Molecular FormulaC13H25N2O3+
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Namemethyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+]([C@H](C)C(=O)NC(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)14-12(16)10(3)15-7-5-11(6-8-15)13(17)18-4/h9-11H,5-8H2,1-4H3,(H,14,16)/p+1/t10-/m1/s1
InChIKeyZJHDYNWTLBSVIG-SNVBAGLBSA-O
XLogP-0.63
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate (CID 8754628) is methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+]([C@H](C)C(=O)NC(C)C)CC1.
What is the InChIKey of methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is ZJHDYNWTLBSVIG-SNVBAGLBSA-O. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)14-12(16)10(3)15-7-5-11(6-8-15)13(17)18-4/h9-11H,5-8H2,1-4H3,(H,14,16)/p+1/t10-/m1/s1.
What are the key properties of methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate?
methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 257.35 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).