(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid

C18H22F3NO5 — CID 71207638

IUPAC(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid
SMILESO=C(O)[C@H](CCCc1ccccc1OC(F)F)[C@@H](F)C(=O)N1CCOCC1
InChIInChI=1S/C18H22F3NO5/c19-15(16(23)22-8-10-26-11-9-22)13(17(24)25)6-3-5-12-4-1-2-7-14(12)27-18(20)21/h1-2,4,7,13,15,18H,3,5-6,8-11H2,(H,24,25)/t13-,15-/m1/s1
InChIKeyZROIJMWNFFQONB-UKRRQHHQSA-N
MW389.37 g/mol
LogP2.51
Rot. Bonds9

About (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid

(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid (PubChem CID 71207638) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid
PubChem CID71207638
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid
SMILESO=C(O)[C@H](CCCc1ccccc1OC(F)F)[C@@H](F)C(=O)N1CCOCC1
InChIInChI=1S/C18H22F3NO5/c19-15(16(23)22-8-10-26-11-9-22)13(17(24)25)6-3-5-12-4-1-2-7-14(12)27-18(20)21/h1-2,4,7,13,15,18H,3,5-6,8-11H2,(H,24,25)/t13-,15-/m1/s1
InChIKeyZROIJMWNFFQONB-UKRRQHHQSA-N
XLogP2.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid with MolForge

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Related Compounds

(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
(2S)-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoic acid
CID 91162995
2-[2-(difluoromethoxy)anilino]-1-morpholin-4-ylethanone
CID 43217744
methyl 2-[(1S)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoate
CID 69434740
3-[(3R)-1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 26327720
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
methyl 5-[2-(difluoromethoxy)phenyl]-2-[(1S)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate
CID 69434019
methyl (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]pent-4-enoate
CID 91237383
2-chloro-1-morpholin-4-yl-4-phenylbutan-1-one
CID 62880416
(3R,4R)-1-[[2-(difluoromethoxy)phenyl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 133114629
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid?
The IUPAC name of (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid (CID 71207638) is (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid.
What is the SMILES notation for (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid?
The canonical SMILES for (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid is O=C(O)[C@H](CCCc1ccccc1OC(F)F)[C@@H](F)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid?
The InChIKey is ZROIJMWNFFQONB-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H22F3NO5/c19-15(16(23)22-8-10-26-11-9-22)13(17(24)25)6-3-5-12-4-1-2-7-14(12)27-18(20)21/h1-2,4,7,13,15,18H,3,5-6,8-11H2,(H,24,25)/t13-,15-/m1/s1.
What are the key properties of (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid?
(2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid has a molecular weight of 389.37 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-(difluoromethoxy)phenyl]-2-[(1R)-1-fluoro-2-morpholin-4-yl-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 71207638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).