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

C22H34N2O6 — CID 3044645

IUPACheptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H32N2O2.C2H2O4/c1-2-3-4-5-9-16-24-19(23)20(21)12-14-22(15-13-20)17-18-10-7-6-8-11-18;3-1(4)2(5)6/h6-8,10-11H,2-5,9,12-17,21H2,1H3;(H,3,4)(H,5,6)
InChIKeyBGPDFUCTUWEJLN-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.65
Rot. Bonds9

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

heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044645) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Nameheptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044645
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Nameheptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H32N2O2.C2H2O4/c1-2-3-4-5-9-16-24-19(23)20(21)12-14-22(15-13-20)17-18-10-7-6-8-11-18;3-1(4)2(5)6/h6-8,10-11H,2-5,9,12-17,21H2,1H3;(H,3,4)(H,5,6)
InChIKeyBGPDFUCTUWEJLN-UHFFFAOYSA-N
XLogP2.65
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.65
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 heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044645) is heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is BGPDFUCTUWEJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2.C2H2O4/c1-2-3-4-5-9-16-24-19(23)20(21)12-14-22(15-13-20)17-18-10-7-6-8-11-18;3-1(4)2(5)6/h6-8,10-11H,2-5,9,12-17,21H2,1H3;(H,3,4)(H,5,6).
What are the key properties of heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 422.52 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).