methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate

C13H17NO3 — CID 117270279

IUPACmethyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccc(O)cc2)CN1
InChIInChI=1S/C13H17NO3/c1-13(12(16)17-2)7-10(8-14-13)9-3-5-11(15)6-4-9/h3-6,10,14-15H,7-8H2,1-2H3
InChIKeyMBAKYOHEGGURAM-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.40
Rot. Bonds2

About methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate

methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 117270279) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate
PubChem CID117270279
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccc(O)cc2)CN1
InChIInChI=1S/C13H17NO3/c1-13(12(16)17-2)7-10(8-14-13)9-3-5-11(15)6-4-9/h3-6,10,14-15H,7-8H2,1-2H3
InChIKeyMBAKYOHEGGURAM-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate (CID 117270279) is methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate is COC(=O)C1(C)CC(c2ccc(O)cc2)CN1.
What is the InChIKey of methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is MBAKYOHEGGURAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(12(16)17-2)7-10(8-14-13)9-3-5-11(15)6-4-9/h3-6,10,14-15H,7-8H2,1-2H3.
What are the key properties of methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate?
methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxyphenyl)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 117270279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).