2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C21H20Cl2N2O3 — CID 169045836

IUPAC2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCN1CCC(CCOC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1
InChIInChI=1S/C21H20Cl2N2O3/c1-25-6-4-13(12-25)5-7-27-21(26)14-2-3-18-19(10-14)28-20(24-18)15-8-16(22)11-17(23)9-15/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeySTMUTCWFGFELNO-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.30
Rot. Bonds5

About 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 169045836) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID169045836
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCN1CCC(CCOC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1
InChIInChI=1S/C21H20Cl2N2O3/c1-25-6-4-13(12-25)5-7-27-21(26)14-2-3-18-19(10-14)28-20(24-18)15-8-16(22)11-17(23)9-15/h2-3,8-11,13H,4-7,12H2,1H3
InChIKeySTMUTCWFGFELNO-UHFFFAOYSA-N
XLogP5.30
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpyrrolidin-3-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045840
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813964
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813802
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
CID 156813921
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813960
[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813915
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 169045836) is 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CN1CCC(CCOC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is STMUTCWFGFELNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-25-6-4-13(12-25)5-7-27-21(26)14-2-3-18-19(10-14)28-20(24-18)15-8-16(22)11-17(23)9-15/h2-3,8-11,13H,4-7,12H2,1H3.
What are the key properties of 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 419.31 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 169045836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).