2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid

C14H14ClF2NO5 — CID 91779623

IUPAC2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H14ClF2NO5/c15-8-4-10(17)9(16)3-7(8)14(21)18-11-5-22-2-1-12(11)23-6-13(19)20/h3-4,11-12H,1-2,5-6H2,(H,18,21)(H,19,20)/t11-,12+/m1/s1
InChIKeyJRVXOCDMSQLVEP-NEPJUHHUSA-N
MW349.72 g/mol
LogP1.61
Rot. Bonds5

About 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid (PubChem CID 91779623) has the molecular formula C14H14ClF2NO5 and a molecular weight of 349.72 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
PubChem CID91779623
Molecular FormulaC14H14ClF2NO5
Molecular Weight349.72 g/mol
Exact Mass349.05
IUPAC Name2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H14ClF2NO5/c15-8-4-10(17)9(16)3-7(8)14(21)18-11-5-22-2-1-12(11)23-6-13(19)20/h3-4,11-12H,1-2,5-6H2,(H,18,21)(H,19,20)/t11-,12+/m1/s1
InChIKeyJRVXOCDMSQLVEP-NEPJUHHUSA-N
XLogP1.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91771663
2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91780909
2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 133266293
2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 91776873
2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
CID 91772905
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-fluorobenzamide
CID 91767703
2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91793884
2-[(3S,4R)-3-(1,8-naphthyridine-2-carbonylamino)oxan-4-yl]oxyacetic acid
CID 133268188
2-chloro-4,5-difluoro-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 103773984
2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 133268723
2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
CID 91788296
N-[2-(aminomethyl)cyclopentyl]-2-chloro-4,5-difluorobenzamide
CID 119603606

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid (CID 91779623) is 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid is O=C(O)CO[C@H]1CCOC[C@H]1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid?
The InChIKey is JRVXOCDMSQLVEP-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H14ClF2NO5/c15-8-4-10(17)9(16)3-7(8)14(21)18-11-5-22-2-1-12(11)23-6-13(19)20/h3-4,11-12H,1-2,5-6H2,(H,18,21)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid has a molecular weight of 349.72 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91779623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).