1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H22BrNO2 — CID 106984789

IUPAC1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)(C(C)C)C2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-11(2)16(15(19)20)6-7-18(10-16)9-13-4-5-14(17)12(3)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyZJNCCRDMFYUOAP-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.69
Rot. Bonds4

About 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984789) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984789
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)(C(C)C)C2)ccc1Br
InChIInChI=1S/C16H22BrNO2/c1-11(2)16(15(19)20)6-7-18(10-16)9-13-4-5-14(17)12(3)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyZJNCCRDMFYUOAP-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984789) is 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1cc(CN2CCC(C(=O)O)(C(C)C)C2)ccc1Br.
What is the InChIKey of 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZJNCCRDMFYUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)16(15(19)20)6-7-18(10-16)9-13-4-5-14(17)12(3)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 340.26 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).