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

C19H16Cl2N2O3 — CID 167448257

IUPAC(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCC1(OC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)CCNC1
InChIInChI=1S/C19H16Cl2N2O3/c1-19(4-5-22-10-19)26-18(24)11-2-3-15-16(8-11)25-17(23-15)12-6-13(20)9-14(21)7-12/h2-3,6-9,22H,4-5,10H2,1H3
InChIKeyKVWUROUOKZBARI-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.71
Rot. Bonds3

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

(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 167448257) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID167448257
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCC1(OC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)CCNC1
InChIInChI=1S/C19H16Cl2N2O3/c1-19(4-5-22-10-19)26-18(24)11-2-3-15-16(8-11)25-17(23-15)12-6-13(20)9-14(21)7-12/h2-3,6-9,22H,4-5,10H2,1H3
InChIKeyKVWUROUOKZBARI-UHFFFAOYSA-N
XLogP4.71
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681730
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
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
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
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone
CID 171722809
4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 166068295
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448306

Frequently Asked Questions

What is the IUPAC name of (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 167448257) is (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CC1(OC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)CCNC1.
What is the InChIKey of (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is KVWUROUOKZBARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-19(4-5-22-10-19)26-18(24)11-2-3-15-16(8-11)25-17(23-15)12-6-13(20)9-14(21)7-12/h2-3,6-9,22H,4-5,10H2,1H3.
What are the key properties of (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
(3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 391.25 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrrolidin-3-yl) 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 167448257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).