[1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid

C15H25N3O8 — CID 158252236

IUPAC[1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid
SMILESCC(C)(N)CCC(=O)N1CCC(O[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H21N3O4.C4H4O4/c1-11(2,12)6-3-10(15)13-7-4-9(5-8-13)18-14(16)17;5-3(6)1-2-4(7)8/h9H,3-8,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGGVXOAHOOJAFCD-WLHGVMLRSA-N
MW375.38 g/mol
LogP0.41
Rot. Bonds7

About [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid

[1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid (PubChem CID 158252236) has the molecular formula C15H25N3O8 and a molecular weight of 375.38 g/mol. Its IUPAC name is [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid
PubChem CID158252236
Molecular FormulaC15H25N3O8
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name[1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid
SMILESCC(C)(N)CCC(=O)N1CCC(O[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H21N3O4.C4H4O4/c1-11(2,12)6-3-10(15)13-7-4-9(5-8-13)18-14(16)17;5-3(6)1-2-4(7)8/h9H,3-8,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGGVXOAHOOJAFCD-WLHGVMLRSA-N
XLogP0.41
TPSA173.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid?
The IUPAC name of [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid (CID 158252236) is [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid.
What is the SMILES notation for [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid?
The canonical SMILES for [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid is CC(C)(N)CCC(=O)N1CCC(O[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid?
The InChIKey is GGVXOAHOOJAFCD-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H21N3O4.C4H4O4/c1-11(2,12)6-3-10(15)13-7-4-9(5-8-13)18-14(16)17;5-3(6)1-2-4(7)8/h9H,3-8,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid?
[1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid has a molecular weight of 375.38 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-4-methylpentanoyl)piperidin-4-yl] nitrate;(E)-but-2-enedioic acid is sourced from PubChem (CID 158252236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).