methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate

C17H24BrNO3 — CID 98006933

IUPACmethyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate
SMILESCCC(C)(C)c1ccc(O[C@H]2CN[C@H](C(=O)OC)C2)c(Br)c1
InChIInChI=1S/C17H24BrNO3/c1-5-17(2,3)11-6-7-15(13(18)8-11)22-12-9-14(19-10-12)16(20)21-4/h6-8,12,14,19H,5,9-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyRZFXITOCIGBPJP-OCCSQVGLSA-N
MW370.29 g/mol
LogP3.42
Rot. Bonds5

About methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate (PubChem CID 98006933) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate
PubChem CID98006933
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Namemethyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate
SMILESCCC(C)(C)c1ccc(O[C@H]2CN[C@H](C(=O)OC)C2)c(Br)c1
InChIInChI=1S/C17H24BrNO3/c1-5-17(2,3)11-6-7-15(13(18)8-11)22-12-9-14(19-10-12)16(20)21-4/h6-8,12,14,19H,5,9-10H2,1-4H3/t12-,14+/m1/s1
InChIKeyRZFXITOCIGBPJP-OCCSQVGLSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate (CID 98006933) is methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate is CCC(C)(C)c1ccc(O[C@H]2CN[C@H](C(=O)OC)C2)c(Br)c1.
What is the InChIKey of methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
The InChIKey is RZFXITOCIGBPJP-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-5-17(2,3)11-6-7-15(13(18)8-11)22-12-9-14(19-10-12)16(20)21-4/h6-8,12,14,19H,5,9-10H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 98006933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).