methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate

C12H24N4O4 — CID 21431320

IUPACmethyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate
SMILESCCC(C)(/N=N/C(C)(CC)NC(=O)OC)NC(=O)OC
InChIInChI=1S/C12H24N4O4/c1-7-11(3,13-9(17)19-5)15-16-12(4,8-2)14-10(18)20-6/h7-8H2,1-6H3,(H,13,17)(H,14,18)/b16-15+
InChIKeyDZQHCEUJDPSBKQ-FOCLMDBBSA-N
MW288.35 g/mol
LogP2.40
Rot. Bonds6

About methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate

methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate (PubChem CID 21431320) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate
PubChem CID21431320
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Namemethyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate
SMILESCCC(C)(/N=N/C(C)(CC)NC(=O)OC)NC(=O)OC
InChIInChI=1S/C12H24N4O4/c1-7-11(3,13-9(17)19-5)15-16-12(4,8-2)14-10(18)20-6/h7-8H2,1-6H3,(H,13,17)(H,14,18)/b16-15+
InChIKeyDZQHCEUJDPSBKQ-FOCLMDBBSA-N
XLogP2.40
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate (CID 21431320) is methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate is CCC(C)(/N=N/C(C)(CC)NC(=O)OC)NC(=O)OC.
What is the InChIKey of methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate?
The InChIKey is DZQHCEUJDPSBKQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-7-11(3,13-9(17)19-5)15-16-12(4,8-2)14-10(18)20-6/h7-8H2,1-6H3,(H,13,17)(H,14,18)/b16-15+.
What are the key properties of methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate?
methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate has a molecular weight of 288.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(E)-2-(methoxycarbonylamino)butan-2-yldiazenyl]butan-2-yl]carbamate is sourced from PubChem (CID 21431320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).