methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate

C14H19BrN2O2 — CID 81468311

IUPACmethyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2Br)CC(C)N(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-14(9-17(10)2,13(18)19-3)16-12-7-5-4-6-11(12)15/h4-7,10,16H,8-9H2,1-3H3
InChIKeyLGNKWAAKZJGLKU-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate

methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate (PubChem CID 81468311) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate
PubChem CID81468311
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namemethyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2Br)CC(C)N(C)C1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-14(9-17(10)2,13(18)19-3)16-12-7-5-4-6-11(12)15/h4-7,10,16H,8-9H2,1-3H3
InChIKeyLGNKWAAKZJGLKU-UHFFFAOYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate (CID 81468311) is methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate is COC(=O)C1(Nc2ccccc2Br)CC(C)N(C)C1.
What is the InChIKey of methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
The InChIKey is LGNKWAAKZJGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-8-14(9-17(10)2,13(18)19-3)16-12-7-5-4-6-11(12)15/h4-7,10,16H,8-9H2,1-3H3.
What are the key properties of methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 81468311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).