2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid

C19H19NO7 — CID 22843153

IUPAC2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)COc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)O)co2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H19NO7/c21-16(22)9-25-13-4-2-1-3-10(13)7-11-14-5-6-15(27-14)17(11)18-20-12(8-26-18)19(23)24/h1-4,8,11,14-15,17H,5-7,9H2,(H,21,22)(H,23,24)/t11-,14-,15+,17-/m0/s1
InChIKeyXVHYHYBYUDYXCA-RMIITELYSA-N
MW373.36 g/mol
LogP2.34
Rot. Bonds7

About 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid

2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 22843153) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID22843153
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)COc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)O)co2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H19NO7/c21-16(22)9-25-13-4-2-1-3-10(13)7-11-14-5-6-15(27-14)17(11)18-20-12(8-26-18)19(23)24/h1-4,8,11,14-15,17H,5-7,9H2,(H,21,22)(H,23,24)/t11-,14-,15+,17-/m0/s1
InChIKeyXVHYHYBYUDYXCA-RMIITELYSA-N
XLogP2.34
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[[(2R,3S)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 11973089
2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 22145492
3-[2-[[(1S,2S,3S,4R)-3-[4-(hept-6-ynylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 100914382
3-[2-[[(1S,2R,3S,4R)-3-[4-(7,7-dimethyloctylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 10152464
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 24785690
3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 24847746
4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate
CID 10416143
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
2-[1-(1,3-dihydroisoindole-2-carbonyl)azetidin-3-yl]-1,3-oxazole-4-carboxylic acid
CID 166314361
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
CID 110127105

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid (CID 22843153) is 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid is O=C(O)COc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)O)co2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is XVHYHYBYUDYXCA-RMIITELYSA-N. The full InChI is InChI=1S/C19H19NO7/c21-16(22)9-25-13-4-2-1-3-10(13)7-11-14-5-6-15(27-14)17(11)18-20-12(8-26-18)19(23)24/h1-4,8,11,14-15,17H,5-7,9H2,(H,21,22)(H,23,24)/t11-,14-,15+,17-/m0/s1.
What are the key properties of 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid?
2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 373.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,4S)-3-[[2-(carboxymethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 22843153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).