1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C17H18N2O3 — CID 8913125

IUPAC1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCc2nc3ccccc3o2)c1C
InChIInChI=1S/C17H18N2O3/c1-4-19-11(2)9-13(12(19)3)17(20)21-10-16-18-14-7-5-6-8-15(14)22-16/h5-9H,4,10H2,1-3H3
InChIKeyVQQWVBOXPWQWDH-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.62
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8913125) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8913125
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCc2nc3ccccc3o2)c1C
InChIInChI=1S/C17H18N2O3/c1-4-19-11(2)9-13(12(19)3)17(20)21-10-16-18-14-7-5-6-8-15(14)22-16/h5-9H,4,10H2,1-3H3
InChIKeyVQQWVBOXPWQWDH-UHFFFAOYSA-N
XLogP3.62
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
1,3-benzoxazol-2-ylmethyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18192196
1,3-benzoxazol-2-ylmethyl 2-(difluoromethoxy)benzoate
CID 18192162
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069
1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42314153
1,3-benzoxazol-2-ylmethyl 2-(2-phenoxyethoxy)benzoate
CID 9405475
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 135724713
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8913198
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
1,3-benzoxazol-2-ylmethyl (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9487790

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8913125) is 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCc2nc3ccccc3o2)c1C.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is VQQWVBOXPWQWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-4-19-11(2)9-13(12(19)3)17(20)21-10-16-18-14-7-5-6-8-15(14)22-16/h5-9H,4,10H2,1-3H3.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8913125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).