4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C11H20N2O7 — CID 59287782

IUPAC4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C11H20N2O7/c1-11(2,3)20-10(15)12-8-9(14)18-6-4-5-7-19-13(16)17/h4-8H2,1-3H3,(H,12,15)
InChIKeyOHWRCBMWOGOEAN-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.04
Rot. Bonds8

About 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 59287782) has the molecular formula C11H20N2O7 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID59287782
Molecular FormulaC11H20N2O7
Molecular Weight292.29 g/mol
Exact Mass292.13
IUPAC Name4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C11H20N2O7/c1-11(2,3)20-10(15)12-8-9(14)18-6-4-5-7-19-13(16)17/h4-8H2,1-3H3,(H,12,15)
InChIKeyOHWRCBMWOGOEAN-UHFFFAOYSA-N
XLogP1.04
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
2-(hydrazinecarbonyloxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 135302819
2-oxoethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 87269499
3-nitrooxypropyl (Z)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 58787780
2-(2-ethoxyethoxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156835456
[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(6-nitrooxyhexanoylamino)hexanoic acid
CID 59287676
methyl 4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropanoyloxy]butanoate
CID 139322704
3-ethylpent-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11357744

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 59287782) is 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is OHWRCBMWOGOEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O7/c1-11(2,3)20-10(15)12-8-9(14)18-6-4-5-7-19-13(16)17/h4-8H2,1-3H3,(H,12,15).
What are the key properties of 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 292.29 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 59287782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).