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

C19H26N2O10 — CID 3044629

IUPACethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O2.2C2H2O4/c1-2-19-14(18)15(16)8-10-17(11-9-15)12-13-6-4-3-5-7-13;2*3-1(4)2(5)6/h3-7H,2,8-12,16H2,1H3;2*(H,3,4)(H,5,6)
InChIKeyCQFGTGUPLVUOID-UHFFFAOYSA-N
MW442.42 g/mol
LogP-0.15
Rot. Bonds4

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

ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044629) has the molecular formula C19H26N2O10 and a molecular weight of 442.42 g/mol. Its IUPAC name is ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044629
Molecular FormulaC19H26N2O10
Molecular Weight442.42 g/mol
Exact Mass442.16
IUPAC Nameethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O2.2C2H2O4/c1-2-19-14(18)15(16)8-10-17(11-9-15)12-13-6-4-3-5-7-13;2*3-1(4)2(5)6/h3-7H,2,8-12,16H2,1H3;2*(H,3,4)(H,5,6)
InChIKeyCQFGTGUPLVUOID-UHFFFAOYSA-N
XLogP-0.15
TPSA204.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044629) is ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is CQFGTGUPLVUOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.2C2H2O4/c1-2-19-14(18)15(16)8-10-17(11-9-15)12-13-6-4-3-5-7-13;2*3-1(4)2(5)6/h3-7H,2,8-12,16H2,1H3;2*(H,3,4)(H,5,6).
What are the key properties of ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 442.42 g/mol, XLogP of -0.15, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).