(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid

C23H26FNO5 — CID 87444114

IUPAC(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid
SMILESCCc1cccc(-c2c(F)cccc2[C@@](O)(CCC=O)[C@H]2CN(C(=O)O)CCO2)c1
InChIInChI=1S/C23H26FNO5/c1-2-16-6-3-7-17(14-16)21-18(8-4-9-19(21)24)23(29,10-5-12-26)20-15-25(22(27)28)11-13-30-20/h3-4,6-9,12,14,20,29H,2,5,10-11,13,15H2,1H3,(H,27,28)/t20-,23+/m1/s1
InChIKeyUGGYRZRMQYWZKT-OFNKIYASSA-N
MW415.46 g/mol
LogP3.60
Rot. Bonds7

About (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid

(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid (PubChem CID 87444114) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid
PubChem CID87444114
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid
SMILESCCc1cccc(-c2c(F)cccc2[C@@](O)(CCC=O)[C@H]2CN(C(=O)O)CCO2)c1
InChIInChI=1S/C23H26FNO5/c1-2-16-6-3-7-17(14-16)21-18(8-4-9-19(21)24)23(29,10-5-12-26)20-15-25(22(27)28)11-13-30-20/h3-4,6-9,12,14,20,29H,2,5,10-11,13,15H2,1H3,(H,27,28)/t20-,23+/m1/s1
InChIKeyUGGYRZRMQYWZKT-OFNKIYASSA-N
XLogP3.60
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-hydroxycyclopentyl)-[2-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992909
tert-butyl (2R)-2-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholine-4-carboxylate
CID 163788140
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxypent-4-enyl]morpholin-4-yl]methanone
CID 24997092
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxyhept-6-enyl]morpholin-4-yl]methanone
CID 59332999
2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
CID 173110370
(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholine-4-carbaldehyde
CID 87647581
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid
CID 56659277
1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
CID 173145101
[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(4-fluoro-3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057705
[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
CID 173145113
(4R)-4-amino-5-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-5-oxopentanamide
CID 173104754
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68990384

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid (CID 87444114) is (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid is CCc1cccc(-c2c(F)cccc2[C@@](O)(CCC=O)[C@H]2CN(C(=O)O)CCO2)c1.
What is the InChIKey of (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid?
The InChIKey is UGGYRZRMQYWZKT-OFNKIYASSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-2-16-6-3-7-17(14-16)21-18(8-4-9-19(21)24)23(29,10-5-12-26)20-15-25(22(27)28)11-13-30-20/h3-4,6-9,12,14,20,29H,2,5,10-11,13,15H2,1H3,(H,27,28)/t20-,23+/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid?
(2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-oxobutyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 87444114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).