5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid

C22H19NO7 — CID 45267805

IUPAC5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOC(=O)c1c(O)cccc1OC[C@H]1C[C@H]1c1cccc(-c2cc(C(=O)O)no2)c1
InChIInChI=1S/C22H19NO7/c1-28-22(27)20-17(24)6-3-7-18(20)29-11-14-9-15(14)12-4-2-5-13(8-12)19-10-16(21(25)26)23-30-19/h2-8,10,14-15,24H,9,11H2,1H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyXSCGTWVGLHSJGP-CABCVRRESA-N
MW409.39 g/mol
LogP3.71
Rot. Bonds7

About 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid

5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 45267805) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID45267805
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOC(=O)c1c(O)cccc1OC[C@H]1C[C@H]1c1cccc(-c2cc(C(=O)O)no2)c1
InChIInChI=1S/C22H19NO7/c1-28-22(27)20-17(24)6-3-7-18(20)29-11-14-9-15(14)12-4-2-5-13(8-12)19-10-16(21(25)26)23-30-19/h2-8,10,14-15,24H,9,11H2,1H3,(H,25,26)/t14-,15+/m1/s1
InChIKeyXSCGTWVGLHSJGP-CABCVRRESA-N
XLogP3.71
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid (CID 45267805) is 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid is COC(=O)c1c(O)cccc1OC[C@H]1C[C@H]1c1cccc(-c2cc(C(=O)O)no2)c1.
What is the InChIKey of 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is XSCGTWVGLHSJGP-CABCVRRESA-N. The full InChI is InChI=1S/C22H19NO7/c1-28-22(27)20-17(24)6-3-7-18(20)29-11-14-9-15(14)12-4-2-5-13(8-12)19-10-16(21(25)26)23-30-19/h2-8,10,14-15,24H,9,11H2,1H3,(H,25,26)/t14-,15+/m1/s1.
What are the key properties of 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 409.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S)-2-[(3-hydroxy-2-methoxycarbonylphenoxy)methyl]cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 45267805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).