2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

C19H28N2O6 — CID 3044639

IUPAC2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCC(C)COC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O2.C2H2O4/c1-14(2)13-21-16(20)17(18)8-10-19(11-9-17)12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-7,14H,8-13,18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyINDFXQBOEVVIRF-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.33
Rot. Bonds5

About 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid

2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (PubChem CID 3044639) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Name2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
PubChem CID3044639
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid
SMILESCC(C)COC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O2.C2H2O4/c1-14(2)13-21-16(20)17(18)8-10-19(11-9-17)12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-7,14H,8-13,18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyINDFXQBOEVVIRF-UHFFFAOYSA-N
XLogP1.33
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.33
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 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The IUPAC name of 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid (CID 3044639) is 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The canonical SMILES for 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is CC(C)COC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
The InChIKey is INDFXQBOEVVIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.C2H2O4/c1-14(2)13-21-16(20)17(18)8-10-19(11-9-17)12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-7,14H,8-13,18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid?
2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid has a molecular weight of 380.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).