methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C17H23NO3 — CID 176937450

IUPACmethyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1CC(OCc1ccc(C)cc1)C2
InChIInChI=1S/C17H23NO3/c1-13-4-6-14(7-5-13)12-21-15-10-17(16(19)20-2)8-3-9-18(17)11-15/h4-7,15H,3,8-12H2,1-2H3
InChIKeyHJGAZXNOIVAYQD-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 176937450) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID176937450
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1CC(OCc1ccc(C)cc1)C2
InChIInChI=1S/C17H23NO3/c1-13-4-6-14(7-5-13)12-21-15-10-17(16(19)20-2)8-3-9-18(17)11-15/h4-7,15H,3,8-12H2,1-2H3
InChIKeyHJGAZXNOIVAYQD-UHFFFAOYSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 176937450) is methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)C12CCCN1CC(OCc1ccc(C)cc1)C2.
What is the InChIKey of methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is HJGAZXNOIVAYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-4-6-14(7-5-13)12-21-15-10-17(16(19)20-2)8-3-9-18(17)11-15/h4-7,15H,3,8-12H2,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 176937450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).