1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H17BrN2O2 — CID 106982996

IUPAC1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C15H17BrN2O2/c1-10(2)15(14(19)20)5-6-18(9-15)13-4-3-11(8-17)7-12(13)16/h3-4,7,10H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyCNUBOFTVYTVCRN-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.26
Rot. Bonds3

About 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982996) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982996
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C15H17BrN2O2/c1-10(2)15(14(19)20)5-6-18(9-15)13-4-3-11(8-17)7-12(13)16/h3-4,7,10H,5-6,9H2,1-2H3,(H,19,20)
InChIKeyCNUBOFTVYTVCRN-UHFFFAOYSA-N
XLogP3.26
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063453
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
3-bromo-4-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 82797085
1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55164809
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982986
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
3-[1-(2-bromo-4-cyanophenyl)piperidin-4-yl]oxypropanoic acid
CID 82785719
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-(6-ethyl-2-methylpyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983097

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982996) is 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(c2ccc(C#N)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is CNUBOFTVYTVCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-10(2)15(14(19)20)5-6-18(9-15)13-4-3-11(8-17)7-12(13)16/h3-4,7,10H,5-6,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).