methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate

C19H25N3O3 — CID 75132039

IUPACmethyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(C3CCN(C4CCN(C)CC4)C3)oc12
InChIInChI=1S/C19H25N3O3/c1-21-9-7-14(8-10-21)22-11-6-13(12-22)18-20-16-5-3-4-15(17(16)25-18)19(23)24-2/h3-5,13-14H,6-12H2,1-2H3
InChIKeyAEHPJVIAFJFBES-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate

methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate (PubChem CID 75132039) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate
PubChem CID75132039
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(C3CCN(C4CCN(C)CC4)C3)oc12
InChIInChI=1S/C19H25N3O3/c1-21-9-7-14(8-10-21)22-11-6-13(12-22)18-20-16-5-3-4-15(17(16)25-18)19(23)24-2/h3-5,13-14H,6-12H2,1-2H3
InChIKeyAEHPJVIAFJFBES-UHFFFAOYSA-N
XLogP2.50
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate (CID 75132039) is methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate is COC(=O)c1cccc2nc(C3CCN(C4CCN(C)CC4)C3)oc12.
What is the InChIKey of methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate?
The InChIKey is AEHPJVIAFJFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-21-9-7-14(8-10-21)22-11-6-13(12-22)18-20-16-5-3-4-15(17(16)25-18)19(23)24-2/h3-5,13-14H,6-12H2,1-2H3.
What are the key properties of methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate?
methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 75132039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).