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

C21H30N2O6 — CID 3044653

IUPACcyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESNC1(C(=O)OC2CCCCC2)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c20-19(18(22)23-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1,3-4,7-8,17H,2,5-6,9-15,20H2;(H,3,4)(H,5,6)
InChIKeyQLSFPDAHQBLFMH-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.01
Rot. Bonds4

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

cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044653) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namecyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044653
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namecyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESNC1(C(=O)OC2CCCCC2)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c20-19(18(22)23-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1,3-4,7-8,17H,2,5-6,9-15,20H2;(H,3,4)(H,5,6)
InChIKeyQLSFPDAHQBLFMH-UHFFFAOYSA-N
XLogP2.01
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044653) is cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is NC1(C(=O)OC2CCCCC2)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is QLSFPDAHQBLFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2H2O4/c20-19(18(22)23-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1,3-4,7-8,17H,2,5-6,9-15,20H2;(H,3,4)(H,5,6).
What are the key properties of cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 406.48 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).