methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate

C13H13ClFNO4 — CID 126833169

IUPACmethyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1c(F)ccc(Cl)c1NC(=O)[C@H]1CCCO1
InChIInChI=1S/C13H13ClFNO4/c1-19-13(18)10-8(15)5-4-7(14)11(10)16-12(17)9-3-2-6-20-9/h4-5,9H,2-3,6H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyCAPAQEGLEKXBBT-SECBINFHSA-N
MW301.70 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate

methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate (PubChem CID 126833169) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate
PubChem CID126833169
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Namemethyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1c(F)ccc(Cl)c1NC(=O)[C@H]1CCCO1
InChIInChI=1S/C13H13ClFNO4/c1-19-13(18)10-8(15)5-4-7(14)11(10)16-12(17)9-3-2-6-20-9/h4-5,9H,2-3,6H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyCAPAQEGLEKXBBT-SECBINFHSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(2,5-dichlorophenyl)oxolane-2-carboxamide
CID 1086830
N-(2-bromo-6-fluoro-3-methylphenyl)oxolane-2-carboxamide
CID 122145963
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
3-chloro-2-(oxolane-2-carbonylamino)benzoic acid
CID 90792803
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154361
N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide
CID 42906730
methyl 4-methyl-3-(oxolane-2-carbonylamino)thiophene-2-carboxylate
CID 114916149
N-(2,6-dimethylphenyl)oxolane-2-carboxamide
CID 3155119
(2R)-N-(7-chloroisoquinolin-8-yl)oxolane-2-carboxamide
CID 126841393
N-(2,3-dichlorophenyl)oxolane-2-carboxamide
CID 3155144
2-fluoro-6-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462407

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate (CID 126833169) is methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate is COC(=O)c1c(F)ccc(Cl)c1NC(=O)[C@H]1CCCO1.
What is the InChIKey of methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The InChIKey is CAPAQEGLEKXBBT-SECBINFHSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c1-19-13(18)10-8(15)5-4-7(14)11(10)16-12(17)9-3-2-6-20-9/h4-5,9H,2-3,6H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate has a molecular weight of 301.70 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-fluoro-2-[[(2R)-oxolane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 126833169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).