1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

C15H18BrNO4 — CID 154745102

IUPAC1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)c1ccc(Br)cc1C
InChIInChI=1S/C15H18BrNO4/c1-10-8-11(16)4-5-12(10)13(18)17-7-3-6-15(17,9-21-2)14(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyVOGNBNLPKBPPRY-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.46
Rot. Bonds4

About 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 154745102) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID154745102
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)c1ccc(Br)cc1C
InChIInChI=1S/C15H18BrNO4/c1-10-8-11(16)4-5-12(10)13(18)17-7-3-6-15(17,9-21-2)14(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyVOGNBNLPKBPPRY-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 154745102) is 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is COCC1(C(=O)O)CCCN1C(=O)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VOGNBNLPKBPPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-8-11(16)4-5-12(10)13(18)17-7-3-6-15(17,9-21-2)14(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylbenzoyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154745102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).