3-methylbutan-2-yl (3R)-3-nitrooxybutanoate

C9H17NO5 — CID 59614851

IUPAC3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
SMILESCC(C)C(C)OC(=O)C[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-6(2)8(4)14-9(11)5-7(3)15-10(12)13/h6-8H,5H2,1-4H3/t7-,8?/m1/s1
InChIKeyOLKMJSDTWCROJT-GVHYBUMESA-N
MW219.24 g/mol
LogP1.56
Rot. Bonds6

About 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate

3-methylbutan-2-yl (3R)-3-nitrooxybutanoate (PubChem CID 59614851) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
PubChem CID59614851
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name3-methylbutan-2-yl (3R)-3-nitrooxybutanoate
SMILESCC(C)C(C)OC(=O)C[C@@H](C)O[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-6(2)8(4)14-9(11)5-7(3)15-10(12)13/h6-8H,5H2,1-4H3/t7-,8?/m1/s1
InChIKeyOLKMJSDTWCROJT-GVHYBUMESA-N
XLogP1.56
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbutan-2-yl (4R,5R)-4,5-dinitrooxyhexanoate
CID 59549886
3-methylbutan-2-yl 2-[(2R)-2-nitrooxypropoxy]ethyl carbonate
CID 59614831
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
3-methylbutan-2-yl 3-hydroxy-5-methylhexanoate
CID 137457836
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
4-hydroxybutan-2-yl nitrate
CID 122699892
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
methane;3-methylbutan-2-yl 2-methoxyacetate
CID 162010174
5-methoxyhexan-2-yl nitrate
CID 20669423
1-trimethylsilylpropan-2-yl nitrate
CID 142640310
3-methylbutan-2-yl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 126809418
3-methylbutan-2-yl 3-formyloxypentanoate
CID 173323042

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate?
The IUPAC name of 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate (CID 59614851) is 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate.
What is the SMILES notation for 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate?
The canonical SMILES for 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate is CC(C)C(C)OC(=O)C[C@@H](C)O[N+](=O)[O-].
What is the InChIKey of 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate?
The InChIKey is OLKMJSDTWCROJT-GVHYBUMESA-N. The full InChI is InChI=1S/C9H17NO5/c1-6(2)8(4)14-9(11)5-7(3)15-10(12)13/h6-8H,5H2,1-4H3/t7-,8?/m1/s1.
What are the key properties of 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate?
3-methylbutan-2-yl (3R)-3-nitrooxybutanoate has a molecular weight of 219.24 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (3R)-3-nitrooxybutanoate is sourced from PubChem (CID 59614851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).