ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate

C15H18FNO4 — CID 100643309

IUPACethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CCOC2)c(F)cc1C
InChIInChI=1S/C15H18FNO4/c1-3-21-15(19)11-7-13(12(16)6-9(11)2)17-14(18)10-4-5-20-8-10/h6-7,10H,3-5,8H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyNGGNGLPZPQLRSL-JTQLQIEISA-N
MW295.31 g/mol
LogP2.29
Rot. Bonds4

About ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate

ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate (PubChem CID 100643309) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate
PubChem CID100643309
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Nameethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CCOC2)c(F)cc1C
InChIInChI=1S/C15H18FNO4/c1-3-21-15(19)11-7-13(12(16)6-9(11)2)17-14(18)10-4-5-20-8-10/h6-7,10H,3-5,8H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyNGGNGLPZPQLRSL-JTQLQIEISA-N
XLogP2.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(oxane-4-carbonylamino)benzoate
CID 30790941
methyl 5-methyl-2-(oxolane-3-carbonylamino)benzoate
CID 61278907
ethyl 5-(4-methoxyphenyl)-3-[[(3S)-oxolane-3-carbonyl]amino]thiophene-2-carboxylate
CID 97029225
N-(5-ethyl-2-hydroxyphenyl)oxolane-3-carboxamide
CID 71983580
ethyl 4-fluoro-2-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 154756470
ethyl 3-methyl-5-(oxane-3-carbonylamino)thiophene-2-carboxylate
CID 62761043
N-(2,6-dimethyl-4-sulfamoylphenyl)oxolane-3-carboxamide
CID 61277687
N-(3,5-dimethylphenyl)oxolane-3-carboxamide
CID 47443287
5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 82757275
2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294
N-(2-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64787080
N-(4,7-dimethyl-2-oxochromen-6-yl)oxolane-3-carboxamide
CID 50966473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate (CID 100643309) is ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H]2CCOC2)c(F)cc1C.
What is the InChIKey of ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate?
The InChIKey is NGGNGLPZPQLRSL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18FNO4/c1-3-21-15(19)11-7-13(12(16)6-9(11)2)17-14(18)10-4-5-20-8-10/h6-7,10H,3-5,8H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate?
ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate has a molecular weight of 295.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-methyl-5-[[(3S)-oxolane-3-carbonyl]amino]benzoate is sourced from PubChem (CID 100643309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).