1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

C14H19BrN2O3 — CID 173091241

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(Br)c(CN2CCCC2C(N)=O)cc1OC
InChIInChI=1S/C14H19BrN2O3/c1-19-12-6-9(10(15)7-13(12)20-2)8-17-5-3-4-11(17)14(16)18/h6-7,11H,3-5,8H2,1-2H3,(H2,16,18)
InChIKeyOZPXODAHWPWKKF-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.92
Rot. Bonds5

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 173091241) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID173091241
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(Br)c(CN2CCCC2C(N)=O)cc1OC
InChIInChI=1S/C14H19BrN2O3/c1-19-12-6-9(10(15)7-13(12)20-2)8-17-5-3-4-11(17)14(16)18/h6-7,11H,3-5,8H2,1-2H3,(H2,16,18)
InChIKeyOZPXODAHWPWKKF-UHFFFAOYSA-N
XLogP1.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 173091241) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cc(Br)c(CN2CCCC2C(N)=O)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OZPXODAHWPWKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-12-6-9(10(15)7-13(12)20-2)8-17-5-3-4-11(17)14(16)18/h6-7,11H,3-5,8H2,1-2H3,(H2,16,18).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173091241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).