methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate

C17H25NO2 — CID 83981853

IUPACmethyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCN(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C17H25NO2/c1-12-7-13(2)9-16(8-12)18-6-5-15(11-18)10-14(3)17(19)20-4/h7-9,14-15H,5-6,10-11H2,1-4H3
InChIKeyMGGPKFAZLVRTEX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.33
Rot. Bonds4

About methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate

methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate (PubChem CID 83981853) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate
PubChem CID83981853
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CC1CCN(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C17H25NO2/c1-12-7-13(2)9-16(8-12)18-6-5-15(11-18)10-14(3)17(19)20-4/h7-9,14-15H,5-6,10-11H2,1-4H3
InChIKeyMGGPKFAZLVRTEX-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate (CID 83981853) is methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate is COC(=O)C(C)CC1CCN(c2cc(C)cc(C)c2)C1.
What is the InChIKey of methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
The InChIKey is MGGPKFAZLVRTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-7-13(2)9-16(8-12)18-6-5-15(11-18)10-14(3)17(19)20-4/h7-9,14-15H,5-6,10-11H2,1-4H3.
What are the key properties of methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate?
methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate has a molecular weight of 275.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 83981853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).