4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid

C17H21NO5 — CID 92601426

IUPAC4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
SMILESCOc1ccccc1C1=NO[C@H](CC2(C(=O)O)CCOCC2)C1
InChIInChI=1S/C17H21NO5/c1-21-15-5-3-2-4-13(15)14-10-12(23-18-14)11-17(16(19)20)6-8-22-9-7-17/h2-5,12H,6-11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyVPSDPGMLYVIQDV-LBPRGKRZSA-N
MW319.36 g/mol
LogP2.46
Rot. Bonds5

About 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid

4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid (PubChem CID 92601426) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
PubChem CID92601426
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
SMILESCOc1ccccc1C1=NO[C@H](CC2(C(=O)O)CCOCC2)C1
InChIInChI=1S/C17H21NO5/c1-21-15-5-3-2-4-13(15)14-10-12(23-18-14)11-17(16(19)20)6-8-22-9-7-17/h2-5,12H,6-11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyVPSDPGMLYVIQDV-LBPRGKRZSA-N
XLogP2.46
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
CID 110215419
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
CID 92601395
N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601419
[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
CID 110215429
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 110215427
4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215400
(5R)-5-(bromomethyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994007
4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 95849508
1-[(3-methoxyphenyl)methyl]-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 92561889
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid (CID 92601426) is 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid is COc1ccccc1C1=NO[C@H](CC2(C(=O)O)CCOCC2)C1.
What is the InChIKey of 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is VPSDPGMLYVIQDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-15-5-3-2-4-13(15)14-10-12(23-18-14)11-17(16(19)20)6-8-22-9-7-17/h2-5,12H,6-11H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 92601426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).