methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial

C14H28N4O6 — CID 159366172

IUPACmethyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial
SMILESCOC(=O)NN.COC(=O)NN1CCCCC1.O=CCCCC=O
InChIInChI=1S/C7H14N2O2.C5H8O2.C2H6N2O2/c1-11-7(10)8-9-5-3-2-4-6-9;6-4-2-1-3-5-7;1-6-2(5)4-3/h2-6H2,1H3,(H,8,10);4-5H,1-3H2;3H2,1H3,(H,4,5)
InChIKeyLJDQWJREAGAYRI-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.51
Rot. Bonds5

About methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial

methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial (PubChem CID 159366172) has the molecular formula C14H28N4O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial.

Molecular Properties

Compound Namemethyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial
PubChem CID159366172
Molecular FormulaC14H28N4O6
Molecular Weight348.40 g/mol
Exact Mass348.20
IUPAC Namemethyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial
SMILESCOC(=O)NN.COC(=O)NN1CCCCC1.O=CCCCC=O
InChIInChI=1S/C7H14N2O2.C5H8O2.C2H6N2O2/c1-11-7(10)8-9-5-3-2-4-6-9;6-4-2-1-3-5-7;1-6-2(5)4-3/h2-6H2,1H3,(H,8,10);4-5H,1-3H2;3H2,1H3,(H,4,5)
InChIKeyLJDQWJREAGAYRI-UHFFFAOYSA-N
XLogP0.51
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial?
The IUPAC name of methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial (CID 159366172) is methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial.
What is the SMILES notation for methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial?
The canonical SMILES for methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial is COC(=O)NN.COC(=O)NN1CCCCC1.O=CCCCC=O.
What is the InChIKey of methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial?
The InChIKey is LJDQWJREAGAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.C5H8O2.C2H6N2O2/c1-11-7(10)8-9-5-3-2-4-6-9;6-4-2-1-3-5-7;1-6-2(5)4-3/h2-6H2,1H3,(H,8,10);4-5H,1-3H2;3H2,1H3,(H,4,5).
What are the key properties of methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial?
methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial has a molecular weight of 348.40 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-aminocarbamate;methyl N-piperidin-1-ylcarbamate;pentanedial is sourced from PubChem (CID 159366172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).