(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C14H15NO7 — CID 42586988

IUPAC(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C[C@@H]2CC(C(=O)O)=NO2)cc2c(c1OC)OCO2
InChIInChI=1S/C14H15NO7/c1-18-11-7(3-8-5-9(14(16)17)15-22-8)4-10-12(13(11)19-2)21-6-20-10/h4,8H,3,5-6H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyLVKLYCODANKYAS-MRVPVSSYSA-N
MW309.27 g/mol
LogP1.20
Rot. Bonds5

About (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 42586988) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID42586988
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C[C@@H]2CC(C(=O)O)=NO2)cc2c(c1OC)OCO2
InChIInChI=1S/C14H15NO7/c1-18-11-7(3-8-5-9(14(16)17)15-22-8)4-10-12(13(11)19-2)21-6-20-10/h4,8H,3,5-6H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyLVKLYCODANKYAS-MRVPVSSYSA-N
XLogP1.20
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 42586981
ethyl (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 42583907
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 42587504
N-[[(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 42556317
ethyl 4-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 91732093
4-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]morpholine;oxalic acid
CID 90485935
(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 26416801
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 11644804
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
5-ethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105428413

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 42586988) is (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is COc1c(C[C@@H]2CC(C(=O)O)=NO2)cc2c(c1OC)OCO2.
What is the InChIKey of (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is LVKLYCODANKYAS-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-18-11-7(3-8-5-9(14(16)17)15-22-8)4-10-12(13(11)19-2)21-6-20-10/h4,8H,3,5-6H2,1-2H3,(H,16,17)/t8-/m1/s1.
What are the key properties of (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 42586988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).