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

C17H29N3O8 — CID 159634311

IUPAC2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid
SMILESCC(C)(N)CCC(=O)N1CCC(CCO[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H25N3O4.C4H4O4/c1-13(2,14)7-3-12(17)15-8-4-11(5-9-15)6-10-20-16(18)19;5-3(6)1-2-4(7)8/h11H,3-10,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMPNSNRDSBYFOMP-WLHGVMLRSA-N
MW403.43 g/mol
LogP1.05
Rot. Bonds9

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

2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid (PubChem CID 159634311) has the molecular formula C17H29N3O8 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid
PubChem CID159634311
Molecular FormulaC17H29N3O8
Molecular Weight403.43 g/mol
Exact Mass403.20
IUPAC Name2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid
SMILESCC(C)(N)CCC(=O)N1CCC(CCO[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H25N3O4.C4H4O4/c1-13(2,14)7-3-12(17)15-8-4-11(5-9-15)6-10-20-16(18)19;5-3(6)1-2-4(7)8/h11H,3-10,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMPNSNRDSBYFOMP-WLHGVMLRSA-N
XLogP1.05
TPSA173.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.05
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 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid?
The IUPAC name of 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid (CID 159634311) is 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid is CC(C)(N)CCC(=O)N1CCC(CCO[N+](=O)[O-])CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid?
The InChIKey is MPNSNRDSBYFOMP-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H25N3O4.C4H4O4/c1-13(2,14)7-3-12(17)15-8-4-11(5-9-15)6-10-20-16(18)19;5-3(6)1-2-4(7)8/h11H,3-10,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid?
2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid has a molecular weight of 403.43 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid is sourced from PubChem (CID 159634311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).