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

C27H44N2O6 — CID 3044651

IUPACdodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H42N2O2.C2H2O4/c1-2-3-4-5-6-7-8-9-10-14-21-29-24(28)25(26)17-19-27(20-18-25)22-23-15-12-11-13-16-23;3-1(4)2(5)6/h11-13,15-16H,2-10,14,17-22,26H2,1H3;(H,3,4)(H,5,6)
InChIKeyVYCKDDWIOGVKCS-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.60
Rot. Bonds14

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

dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044651) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namedodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044651
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Namedodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H42N2O2.C2H2O4/c1-2-3-4-5-6-7-8-9-10-14-21-29-24(28)25(26)17-19-27(20-18-25)22-23-15-12-11-13-16-23;3-1(4)2(5)6/h11-13,15-16H,2-10,14,17-22,26H2,1H3;(H,3,4)(H,5,6)
InChIKeyVYCKDDWIOGVKCS-UHFFFAOYSA-N
XLogP4.60
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.60
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 dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044651) is dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CCCCCCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is VYCKDDWIOGVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O2.C2H2O4/c1-2-3-4-5-6-7-8-9-10-14-21-29-24(28)25(26)17-19-27(20-18-25)22-23-15-12-11-13-16-23;3-1(4)2(5)6/h11-13,15-16H,2-10,14,17-22,26H2,1H3;(H,3,4)(H,5,6).
What are the key properties of dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 492.66 g/mol, XLogP of 4.60, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).