methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate

C14H17F2NO3 — CID 98041526

IUPACmethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(N2C[C@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C14H17F2NO3/c1-8-6-17(7-9(2)20-8)13-5-11(15)10(4-12(13)16)14(18)19-3/h4-5,8-9H,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyJKQRKWLCLDRHGX-IUCAKERBSA-N
MW285.29 g/mol
LogP2.37
Rot. Bonds2

About methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate

methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate (PubChem CID 98041526) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
PubChem CID98041526
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(N2C[C@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C14H17F2NO3/c1-8-6-17(7-9(2)20-8)13-5-11(15)10(4-12(13)16)14(18)19-3/h4-5,8-9H,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyJKQRKWLCLDRHGX-IUCAKERBSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
CID 175374876
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate
CID 86658112
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
2,5-difluoro-4-(3-hydroxyazetidin-1-yl)-N-propan-2-ylbenzamide
CID 163765559
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
CID 98041521
methyl 2,5-difluoro-4-(4-pentyl-1,4-diazepan-1-yl)benzoate
CID 142257983
methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate
CID 100866593
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-methoxy-3-nitrobenzamide
CID 71940669
3-amino-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyrazine-2-carboxamide
CID 94184034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate?
The IUPAC name of methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate (CID 98041526) is methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate?
The canonical SMILES for methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate is COC(=O)c1cc(F)c(N2C[C@H](C)O[C@@H](C)C2)cc1F.
What is the InChIKey of methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate?
The InChIKey is JKQRKWLCLDRHGX-IUCAKERBSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8-6-17(7-9(2)20-8)13-5-11(15)10(4-12(13)16)14(18)19-3/h4-5,8-9H,6-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate?
methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate has a molecular weight of 285.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate is sourced from PubChem (CID 98041526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).