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

C19H28N2O6 — CID 3044637

IUPACbutyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O2.C2H2O4/c1-2-3-13-21-16(20)17(18)9-11-19(12-10-17)14-15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8H,2-3,9-14,18H2,1H3;(H,3,4)(H,5,6)
InChIKeyFRFAERGOBCLQOJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.48
Rot. Bonds6

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

butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044637) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namebutyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044637
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Namebutyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O2.C2H2O4/c1-2-3-13-21-16(20)17(18)9-11-19(12-10-17)14-15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8H,2-3,9-14,18H2,1H3;(H,3,4)(H,5,6)
InChIKeyFRFAERGOBCLQOJ-UHFFFAOYSA-N
XLogP1.48
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.48
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'}

Analyze butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044637) is butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is FRFAERGOBCLQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.C2H2O4/c1-2-3-13-21-16(20)17(18)9-11-19(12-10-17)14-15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8H,2-3,9-14,18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 380.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).