(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate

C14H13ClN2O5 — CID 18098842

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H13ClN2O5/c1-7-11(13(16)22-17-7)14(18)21-6-8-4-9(15)12-10(5-8)19-2-3-20-12/h4-5H,2-3,6,16H2,1H3
InChIKeyCPONGBPDVQZRKT-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.35
Rot. Bonds3

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 18098842) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID18098842
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H13ClN2O5/c1-7-11(13(16)22-17-7)14(18)21-6-8-4-9(15)12-10(5-8)19-2-3-20-12/h4-5H,2-3,6,16H2,1H3
InChIKeyCPONGBPDVQZRKT-UHFFFAOYSA-N
XLogP2.35
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
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(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
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CID 18193298
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CID 9291598
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7626490
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 18098842) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate is Cc1noc(N)c1C(=O)OCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is CPONGBPDVQZRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-7-11(13(16)22-17-7)14(18)21-6-8-4-9(15)12-10(5-8)19-2-3-20-12/h4-5H,2-3,6,16H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 324.72 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 18098842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).