oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate

C20H28N2O10 — CID 3044635

IUPACoxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCC(C)OC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O2.2C2H2O4/c1-13(2)20-15(19)16(17)8-10-18(11-9-16)12-14-6-4-3-5-7-14;2*3-1(4)2(5)6/h3-7,13H,8-12,17H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyNHTUXIRORQOQJW-UHFFFAOYSA-N
MW456.45 g/mol
LogP0.24
Rot. Bonds4

About oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate

oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate (PubChem CID 3044635) has the molecular formula C20H28N2O10 and a molecular weight of 456.45 g/mol. Its IUPAC name is oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameoxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate
PubChem CID3044635
Molecular FormulaC20H28N2O10
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Nameoxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCC(C)OC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O2.2C2H2O4/c1-13(2)20-15(19)16(17)8-10-18(11-9-16)12-14-6-4-3-5-7-14;2*3-1(4)2(5)6/h3-7,13H,8-12,17H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyNHTUXIRORQOQJW-UHFFFAOYSA-N
XLogP0.24
TPSA204.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate?
The IUPAC name of oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate (CID 3044635) is oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate.
What is the SMILES notation for oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate?
The canonical SMILES for oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate is CC(C)OC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate?
The InChIKey is NHTUXIRORQOQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.2C2H2O4/c1-13(2)20-15(19)16(17)8-10-18(11-9-16)12-14-6-4-3-5-7-14;2*3-1(4)2(5)6/h3-7,13H,8-12,17H2,1-2H3;2*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate?
oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 0.24, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;propan-2-yl 4-amino-1-benzylpiperidine-4-carboxylate is sourced from PubChem (CID 3044635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).