methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C14H18BrNO3 — CID 91662426

IUPACmethyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1ccc(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-5-10(3-4-12(9)15)7-16-8-11(17)6-13(16)14(18)19-2/h3-5,11,13,17H,6-8H2,1-2H3
InChIKeyDLDDJYHBCBOFON-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.87
Rot. Bonds3

About methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 91662426) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID91662426
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1ccc(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-5-10(3-4-12(9)15)7-16-8-11(17)6-13(16)14(18)19-2/h3-5,11,13,17H,6-8H2,1-2H3
InChIKeyDLDDJYHBCBOFON-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 91662426) is methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1ccc(Br)c(C)c1.
What is the InChIKey of methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DLDDJYHBCBOFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-5-10(3-4-12(9)15)7-16-8-11(17)6-13(16)14(18)19-2/h3-5,11,13,17H,6-8H2,1-2H3.
What are the key properties of methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 91662426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).