(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide

C13H15N3O5 — CID 42587504

IUPAC(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
SMILESCOc1cc(C[C@@H]2CC(C(=O)NN)=NO2)cc2c1OCO2
InChIInChI=1S/C13H15N3O5/c1-18-10-3-7(4-11-12(10)20-6-19-11)2-8-5-9(16-21-8)13(17)15-14/h3-4,8H,2,5-6,14H2,1H3,(H,15,17)/t8-/m1/s1
InChIKeyJZNNFLSJLRLHBK-MRVPVSSYSA-N
MW293.28 g/mol
LogP0.10
Rot. Bonds4

About (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide

(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide (PubChem CID 42587504) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
PubChem CID42587504
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
SMILESCOc1cc(C[C@@H]2CC(C(=O)NN)=NO2)cc2c1OCO2
InChIInChI=1S/C13H15N3O5/c1-18-10-3-7(4-11-12(10)20-6-19-11)2-8-5-9(16-21-8)13(17)15-14/h3-4,8H,2,5-6,14H2,1H3,(H,15,17)/t8-/m1/s1
InChIKeyJZNNFLSJLRLHBK-MRVPVSSYSA-N
XLogP0.10
TPSA104.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(1-[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine);oxalic acid
CID 163330836
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-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 42586981
1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 51689207
(5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 42586988
ethyl (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 42583907
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(5S)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 26416713
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 11644804
N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 90485918
bis(N-[[5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-2-(2-methyl-1H-indol-3-yl)ethanamine);oxalic acid
CID 163330831
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?
The IUPAC name of (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide (CID 42587504) is (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide is COc1cc(C[C@@H]2CC(C(=O)NN)=NO2)cc2c1OCO2.
What is the InChIKey of (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?
The InChIKey is JZNNFLSJLRLHBK-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-18-10-3-7(4-11-12(10)20-6-19-11)2-8-5-9(16-21-8)13(17)15-14/h3-4,8H,2,5-6,14H2,1H3,(H,15,17)/t8-/m1/s1.
What are the key properties of (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide?
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide has a molecular weight of 293.28 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 42587504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).