propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate

C14H19FN2O4 — CID 63180484

IUPACpropan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(OCC(=O)N(C)C)cc(F)c1N
InChIInChI=1S/C14H19FN2O4/c1-8(2)21-14(19)10-5-9(6-11(15)13(10)16)20-7-12(18)17(3)4/h5-6,8H,7,16H2,1-4H3
InChIKeyDEJTXWOKNDXBRL-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.44
Rot. Bonds5

About propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate

propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate (PubChem CID 63180484) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate
PubChem CID63180484
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Namepropan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(OCC(=O)N(C)C)cc(F)c1N
InChIInChI=1S/C14H19FN2O4/c1-8(2)21-14(19)10-5-9(6-11(15)13(10)16)20-7-12(18)17(3)4/h5-6,8H,7,16H2,1-4H3
InChIKeyDEJTXWOKNDXBRL-UHFFFAOYSA-N
XLogP1.44
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
CID 107719713
2-(3-fluoro-4-methylphenoxy)-N,N-dimethylacetamide
CID 107171377
2-amino-3-fluoro-5-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 63180485
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate
CID 79778503
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142
2-(4-amino-2,5-difluorophenoxy)-N,N-dimethylacetamide
CID 63599530
2-[4-[1-(ethylamino)ethyl]-3-fluorophenoxy]-N,N-dimethylacetamide
CID 107717208
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649
propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
CID 107367808
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate?
The IUPAC name of propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate (CID 63180484) is propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate is CC(C)OC(=O)c1cc(OCC(=O)N(C)C)cc(F)c1N.
What is the InChIKey of propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate?
The InChIKey is DEJTXWOKNDXBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-8(2)21-14(19)10-5-9(6-11(15)13(10)16)20-7-12(18)17(3)4/h5-6,8H,7,16H2,1-4H3.
What are the key properties of propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate?
propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate has a molecular weight of 298.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-5-[2-(dimethylamino)-2-oxoethoxy]-3-fluorobenzoate is sourced from PubChem (CID 63180484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).