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

C20H30N2O6 — CID 3044641

IUPACoxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O2.C2H2O4/c1-2-3-7-14-22-17(21)18(19)10-12-20(13-11-18)15-16-8-5-4-6-9-16;3-1(4)2(5)6/h4-6,8-9H,2-3,7,10-15,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyHNTRJHMTZQONDP-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.87
Rot. Bonds7

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

oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate (PubChem CID 3044641) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameoxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate
PubChem CID3044641
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nameoxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O2.C2H2O4/c1-2-3-7-14-22-17(21)18(19)10-12-20(13-11-18)15-16-8-5-4-6-9-16;3-1(4)2(5)6/h4-6,8-9H,2-3,7,10-15,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyHNTRJHMTZQONDP-UHFFFAOYSA-N
XLogP1.87
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.87
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 oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate?
The IUPAC name of oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate (CID 3044641) is oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate.
What is the SMILES notation for oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate?
The canonical SMILES for oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate is CCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate?
The InChIKey is HNTRJHMTZQONDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.C2H2O4/c1-2-3-7-14-22-17(21)18(19)10-12-20(13-11-18)15-16-8-5-4-6-9-16;3-1(4)2(5)6/h4-6,8-9H,2-3,7,10-15,19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate?
oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;pentyl 4-amino-1-benzylpiperidine-4-carboxylate is sourced from PubChem (CID 3044641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).