but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate

C16H27N3O8 — CID 67829630

IUPACbut-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate
SMILESCC(C)CN1CCC(C(=O)NCCO[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H23N3O4.C4H4O4/c1-10(2)9-14-6-3-11(4-7-14)12(16)13-5-8-19-15(17)18;5-3(6)1-2-4(7)8/h10-11H,3-9H2,1-2H3,(H,13,16);1-2H,(H,5,6)(H,7,8)
InChIKeySPAMGRXTFWFVEX-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.39
Rot. Bonds9

About but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate

but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate (PubChem CID 67829630) has the molecular formula C16H27N3O8 and a molecular weight of 389.41 g/mol. Its IUPAC name is but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate
PubChem CID67829630
Molecular FormulaC16H27N3O8
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Namebut-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate
SMILESCC(C)CN1CCC(C(=O)NCCO[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H23N3O4.C4H4O4/c1-10(2)9-14-6-3-11(4-7-14)12(16)13-5-8-19-15(17)18;5-3(6)1-2-4(7)8/h10-11H,3-9H2,1-2H3,(H,13,16);1-2H,(H,5,6)(H,7,8)
InChIKeySPAMGRXTFWFVEX-UHFFFAOYSA-N
XLogP0.39
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

But-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate
CID 67829424
But-2-enedioic acid;2-[(1-butylpiperidine-4-carbonyl)amino]ethyl nitrate
CID 67829613
But-2-enedioic acid;2-[(1-methylpiperidine-4-carbonyl)amino]ethyl nitrate
CID 67829821
But-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate
CID 67829823
1-Methyl-N-(2-nitroxyethyl)-piperidine-4-carboxylic acid amide fumarate
CID 86744892
(E)-but-2-enedioic acid;3-[(1-methylpiperidine-4-carbonyl)amino]propyl nitrate
CID 88448703
(E)-but-2-enedioic acid;2-[(1-butylpiperidine-4-carbonyl)amino]ethyl nitrate
CID 88448817
(E)-but-2-enedioic acid;2-[(1-methylpiperidine-3-carbonyl)amino]ethyl nitrate
CID 88448944
2-[1-(4-amino-4-methylpentanoyl)piperidin-4-yl]ethyl nitrate;(E)-but-2-enedioic acid
CID 159634311
(E)-but-2-enedioic acid;[1-(piperidine-4-carbonyl)piperidin-4-yl] nitrate
CID 160980305
(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 43578424
(E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 54875746

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate?
The IUPAC name of but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate (CID 67829630) is but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate.
What is the SMILES notation for but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate?
The canonical SMILES for but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate is CC(C)CN1CCC(C(=O)NCCO[N+](=O)[O-])CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate?
The InChIKey is SPAMGRXTFWFVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4.C4H4O4/c1-10(2)9-14-6-3-11(4-7-14)12(16)13-5-8-19-15(17)18;5-3(6)1-2-4(7)8/h10-11H,3-9H2,1-2H3,(H,13,16);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate?
but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate has a molecular weight of 389.41 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[[1-(2-methylpropyl)piperidine-4-carbonyl]amino]ethyl nitrate is sourced from PubChem (CID 67829630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).