3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate

C7H8FNO3 — CID 139567728

IUPAC3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate
SMILESCN(C)C(=O)C(=O)OCC#CF
InChIInChI=1S/C7H8FNO3/c1-9(2)6(10)7(11)12-5-3-4-8/h5H2,1-2H3
InChIKeyBRRSNSCFDIYTOS-UHFFFAOYSA-N
MW173.14 g/mol
LogP-0.45
Rot. Bonds1

About 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate

3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate (PubChem CID 139567728) has the molecular formula C7H8FNO3 and a molecular weight of 173.14 g/mol. Its IUPAC name is 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate.

Molecular Properties

Compound Name3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate
PubChem CID139567728
Molecular FormulaC7H8FNO3
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate
SMILESCN(C)C(=O)C(=O)OCC#CF
InChIInChI=1S/C7H8FNO3/c1-9(2)6(10)7(11)12-5-3-4-8/h5H2,1-2H3
InChIKeyBRRSNSCFDIYTOS-UHFFFAOYSA-N
XLogP-0.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate
CID 139567727
3-fluoroprop-2-ynyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567732
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-(dimethylamino)-2-oxoacetate
CID 139567653
4-oxopent-2-ynyl 2-oxopropanoate
CID 170672415
2-fluoro-N,N-dimethyl-3-oxoprop-2-enamide
CID 89462885
prop-2-ynyl 2-(diethylamino)-2-oxoacetate
CID 139567550
4-carbonofluoridoyloxybut-2-ynyl carbonofluoridate
CID 126736848
3-trimethylsilylprop-2-ynyl 2-fluoroprop-2-enoate
CID 149346214
ethyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoacetate
CID 60895023
ethyl 2-[methyl(2-methylpropyl)amino]-2-oxoacetate
CID 60895382
ethyl 2-[2-hydroxypropyl(methyl)amino]-2-oxoacetate
CID 62338582
bis(3-iodoprop-2-ynyl) carbonate
CID 12923025

Frequently Asked Questions

What is the IUPAC name of 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
The IUPAC name of 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate (CID 139567728) is 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate.
What is the SMILES notation for 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
The canonical SMILES for 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate is CN(C)C(=O)C(=O)OCC#CF.
What is the InChIKey of 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
The InChIKey is BRRSNSCFDIYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO3/c1-9(2)6(10)7(11)12-5-3-4-8/h5H2,1-2H3.
What are the key properties of 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate?
3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate has a molecular weight of 173.14 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-2-ynyl 2-(dimethylamino)-2-oxoacetate is sourced from PubChem (CID 139567728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).