methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

C16H22N2O6 — CID 3044631

IUPACmethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O2.C2H2O4/c1-18-13(17)14(15)7-9-16(10-8-14)11-12-5-3-2-4-6-12;3-1(4)2(5)6/h2-6H,7-11,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyONLAEDZVCNCMDS-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.31
Rot. Bonds3

About methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044631) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044631
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namemethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O2.C2H2O4/c1-18-13(17)14(15)7-9-16(10-8-14)11-12-5-3-2-4-6-12;3-1(4)2(5)6/h2-6H,7-11,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyONLAEDZVCNCMDS-UHFFFAOYSA-N
XLogP0.31
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044631) is methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is COC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is ONLAEDZVCNCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C2H2O4/c1-18-13(17)14(15)7-9-16(10-8-14)11-12-5-3-2-4-6-12;3-1(4)2(5)6/h2-6H,7-11,15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 338.36 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).