fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium

C8H17FNO2+ — CID 146629553

IUPACfluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium
SMILESCOC(=O)[C@H](C)C[N+](C)(C)CF
InChIInChI=1S/C8H17FNO2/c1-7(8(11)12-4)5-10(2,3)6-9/h7H,5-6H2,1-4H3/q+1/t7-/m1/s1
InChIKeyQRTJMFBMWMSNKG-SSDOTTSWSA-N
MW178.23 g/mol
LogP0.80
Rot. Bonds4

About fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium

fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium (PubChem CID 146629553) has the molecular formula C8H17FNO2+ and a molecular weight of 178.23 g/mol. Its IUPAC name is fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium.

Molecular Properties

Compound Namefluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium
PubChem CID146629553
Molecular FormulaC8H17FNO2+
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Namefluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium
SMILESCOC(=O)[C@H](C)C[N+](C)(C)CF
InChIInChI=1S/C8H17FNO2/c1-7(8(11)12-4)5-10(2,3)6-9/h7H,5-6H2,1-4H3/q+1/t7-/m1/s1
InChIKeyQRTJMFBMWMSNKG-SSDOTTSWSA-N
XLogP0.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(diethylamino)propanoate
CID 219165
Methyl 3-(dimethylamino)-2-methylpropionate
CID 112023
Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate
CID 66925
(3-Methoxy-2-methyl-3-oxopropyl)-trimethylazanium
CID 4092
Methyl 3-(diethylamino)-2-methylpropanoate
CID 3015533
Methyl 3-(dimethylamino)-2-methylpropanoate--hydrogen bromide (1/1)
CID 3070304
Methyl 3-(diethylamino)-2-methylpropanoate--hydrogen bromide (1/1)
CID 3070305
6Xnd8mpv6N
CID 45261410
echinobetaine A
CID 11457982
(2R)-2-(methoxymethyl)-3-(trimethylazaniumyl)propanoate
CID 162806209
beta-Homobetaine methyl ester
CID 27989
Methyl N,N-dibutyl-beta-alaninate
CID 104456

Frequently Asked Questions

What is the IUPAC name of fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium?
The IUPAC name of fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium (CID 146629553) is fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium.
What is the SMILES notation for fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium?
The canonical SMILES for fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium is COC(=O)[C@H](C)C[N+](C)(C)CF.
What is the InChIKey of fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium?
The InChIKey is QRTJMFBMWMSNKG-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17FNO2/c1-7(8(11)12-4)5-10(2,3)6-9/h7H,5-6H2,1-4H3/q+1/t7-/m1/s1.
What are the key properties of fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium?
fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium has a molecular weight of 178.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl-[(2R)-3-methoxy-2-methyl-3-oxopropyl]-dimethylazanium is sourced from PubChem (CID 146629553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).