methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate

C19H23F2NO6 — CID 91237383

IUPACmethyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate
SMILESCOC(=O)[C@@H](CC=Cc1ccccc1OC(F)F)[C@@H](O)C(=O)N1CCOCC1
InChIInChI=1S/C19H23F2NO6/c1-26-18(25)14(16(23)17(24)22-9-11-27-12-10-22)7-4-6-13-5-2-3-8-15(13)28-19(20)21/h2-6,8,14,16,19,23H,7,9-12H2,1H3/t14-,16+/m0/s1
InChIKeyOAFSJLQERAJJLJ-GOEBONIOSA-N
MW399.39 g/mol
LogP1.70
Rot. Bonds8

About methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate

methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate (PubChem CID 91237383) has the molecular formula C19H23F2NO6 and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate
PubChem CID91237383
Molecular FormulaC19H23F2NO6
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Namemethyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate
SMILESCOC(=O)[C@@H](CC=Cc1ccccc1OC(F)F)[C@@H](O)C(=O)N1CCOCC1
InChIInChI=1S/C19H23F2NO6/c1-26-18(25)14(16(23)17(24)22-9-11-27-12-10-22)7-4-6-13-5-2-3-8-15(13)28-19(20)21/h2-6,8,14,16,19,23H,7,9-12H2,1H3/t14-,16+/m0/s1
InChIKeyOAFSJLQERAJJLJ-GOEBONIOSA-N
XLogP1.70
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-(difluoromethoxy)phenyl]-2-[(1S)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate
CID 69434019
methyl 2-[(1S)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoate
CID 69434740
2-[2-(difluoromethoxy)anilino]-1-morpholin-4-ylethanone
CID 43217744
3-[2-(difluoromethoxy)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4800632
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905990
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37152698
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-morpholin-4-yl-2-phenylethanone
CID 42895204
(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid
CID 71207638
(E)-3-[2-(difluoromethoxy)phenyl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 55519028
(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]pentanamide
CID 21025660
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate?
The IUPAC name of methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate (CID 91237383) is methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate is COC(=O)[C@@H](CC=Cc1ccccc1OC(F)F)[C@@H](O)C(=O)N1CCOCC1.
What is the InChIKey of methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate?
The InChIKey is OAFSJLQERAJJLJ-GOEBONIOSA-N. The full InChI is InChI=1S/C19H23F2NO6/c1-26-18(25)14(16(23)17(24)22-9-11-27-12-10-22)7-4-6-13-5-2-3-8-15(13)28-19(20)21/h2-6,8,14,16,19,23H,7,9-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate?
methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate has a molecular weight of 399.39 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate is sourced from PubChem (CID 91237383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).