(2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate

C12H22N2O5 — CID 90390449

IUPAC(2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate
SMILESCC(C)(CCO[N+](=O)[O-])C(=O)ON1CCCC1(C)C
InChIInChI=1S/C12H22N2O5/c1-11(2,7-9-18-14(16)17)10(15)19-13-8-5-6-12(13,3)4/h5-9H2,1-4H3
InChIKeyPYAPMYVWXDXMPN-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds6

About (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate

(2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate (PubChem CID 90390449) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate.

Molecular Properties

Compound Name(2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate
PubChem CID90390449
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate
SMILESCC(C)(CCO[N+](=O)[O-])C(=O)ON1CCCC1(C)C
InChIInChI=1S/C12H22N2O5/c1-11(2,7-9-18-14(16)17)10(15)19-13-8-5-6-12(13,3)4/h5-9H2,1-4H3
InChIKeyPYAPMYVWXDXMPN-UHFFFAOYSA-N
XLogP1.94
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 129142210
(2,2-dimethylpiperazin-1-yl) 2,2-dimethylpropanoate
CID 174609273
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
[4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate
CID 2843141
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
3-(2,2-dimethylpyrrolidin-1-yl)-4-nitrobenzoic acid
CID 82783897
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
methyl 2-amino-4-(2,2-dimethylpyrrolidin-1-yl)-2-methylpentanoate
CID 64702799
(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate
CID 67826950
6,6-dimethylheptyl nitrate
CID 58979754
3,3,4,4,5,5,5-heptafluoropentyl nitrate
CID 154190196
ethyl 2-amino-6-(2,2-dimethylpyrrolidin-1-yl)-2-methylhexanoate
CID 63217207

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate?
The IUPAC name of (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate (CID 90390449) is (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate.
What is the SMILES notation for (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate?
The canonical SMILES for (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate is CC(C)(CCO[N+](=O)[O-])C(=O)ON1CCCC1(C)C.
What is the InChIKey of (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate?
The InChIKey is PYAPMYVWXDXMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-11(2,7-9-18-14(16)17)10(15)19-13-8-5-6-12(13,3)4/h5-9H2,1-4H3.
What are the key properties of (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate?
(2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate has a molecular weight of 274.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpyrrolidin-1-yl) 2,2-dimethyl-4-nitrooxybutanoate is sourced from PubChem (CID 90390449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).