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

C23H36N2O6 — CID 3044647

IUPACoctyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H34N2O2.C2H2O4/c1-2-3-4-5-6-10-17-25-20(24)21(22)13-15-23(16-14-21)18-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-9,11-12H,2-6,10,13-18,22H2,1H3;(H,3,4)(H,5,6)
InChIKeyCOSQJVNQGWDNFM-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.04
Rot. Bonds10

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

octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044647) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Nameoctyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044647
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Nameoctyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H34N2O2.C2H2O4/c1-2-3-4-5-6-10-17-25-20(24)21(22)13-15-23(16-14-21)18-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-9,11-12H,2-6,10,13-18,22H2,1H3;(H,3,4)(H,5,6)
InChIKeyCOSQJVNQGWDNFM-UHFFFAOYSA-N
XLogP3.04
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044647) is octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is COSQJVNQGWDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2.C2H2O4/c1-2-3-4-5-6-10-17-25-20(24)21(22)13-15-23(16-14-21)18-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-9,11-12H,2-6,10,13-18,22H2,1H3;(H,3,4)(H,5,6).
What are the key properties of octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 436.55 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).