[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate

C13H24N2O7 — CID 87615007

IUPAC[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate
SMILESCC(C)(C)OC(=O)CC(N)OC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C13H24N2O7/c1-13(2,3)22-12(17)9-10(14)21-11(16)7-5-4-6-8-20-15(18)19/h10H,4-9,14H2,1-3H3
InChIKeyXFAYURWFDWXNGG-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.31
Rot. Bonds10

About [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate

[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate (PubChem CID 87615007) has the molecular formula C13H24N2O7 and a molecular weight of 320.34 g/mol. Its IUPAC name is [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate.

Molecular Properties

Compound Name[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate
PubChem CID87615007
Molecular FormulaC13H24N2O7
Molecular Weight320.34 g/mol
Exact Mass320.16
IUPAC Name[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate
SMILESCC(C)(C)OC(=O)CC(N)OC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C13H24N2O7/c1-13(2,3)22-12(17)9-10(14)21-11(16)7-5-4-6-8-20-15(18)19/h10H,4-9,14H2,1-3H3
InChIKeyXFAYURWFDWXNGG-UHFFFAOYSA-N
XLogP1.31
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59287782
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
3-nitrooxypropyl heptanoate
CID 143381439
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
ethane;9-nitrooxynonanoic acid
CID 173056484
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
20-O-tert-butyl 1-O-(1-chloroethyl) icosanedioate
CID 177224881
bis(4-nitrooxybutyl) (2S)-2-aminobutanedioate
CID 58165121
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate?
The IUPAC name of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate (CID 87615007) is [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate.
What is the SMILES notation for [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate?
The canonical SMILES for [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate is CC(C)(C)OC(=O)CC(N)OC(=O)CCCCCO[N+](=O)[O-].
What is the InChIKey of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate?
The InChIKey is XFAYURWFDWXNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O7/c1-13(2,3)22-12(17)9-10(14)21-11(16)7-5-4-6-8-20-15(18)19/h10H,4-9,14H2,1-3H3.
What are the key properties of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate?
[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate has a molecular weight of 320.34 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate is sourced from PubChem (CID 87615007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).