3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid

C14H13NO4 — CID 115112561

IUPAC3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOC1(c2cccc(-c3cc(C(=O)O)on3)c2)CC1
InChIInChI=1S/C14H13NO4/c1-18-14(5-6-14)10-4-2-3-9(7-10)11-8-12(13(16)17)19-15-11/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyYRSDJUWHIPQMAP-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.68
Rot. Bonds4

About 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 115112561) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID115112561
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOC1(c2cccc(-c3cc(C(=O)O)on3)c2)CC1
InChIInChI=1S/C14H13NO4/c1-18-14(5-6-14)10-4-2-3-9(7-10)11-8-12(13(16)17)19-15-11/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyYRSDJUWHIPQMAP-UHFFFAOYSA-N
XLogP2.68
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112565
3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112539
3-[3-[methyl(methylsulfonyl)amino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117477482
3-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467164
3-(1-methoxycyclobutyl)benzoic acid
CID 67062832
3-[3-(difluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115527352
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-[3-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461860
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489516
3-(1-methoxycyclopentyl)benzoic acid
CID 115031955
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 115112561) is 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid is COC1(c2cccc(-c3cc(C(=O)O)on3)c2)CC1.
What is the InChIKey of 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is YRSDJUWHIPQMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-14(5-6-14)10-4-2-3-9(7-10)11-8-12(13(16)17)19-15-11/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 115112561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).