1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid

C15H18BrNO3 — CID 120514982

IUPAC1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
SMILESCc1cc(Br)ccc1CC(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-10-8-12(16)6-5-11(10)9-14(18)17-7-3-2-4-13(17)15(19)20/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,20)
InChIKeyPXDAWPQGCHDXFQ-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.77
Rot. Bonds3

About 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid

1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid (PubChem CID 120514982) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
PubChem CID120514982
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
SMILESCc1cc(Br)ccc1CC(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-10-8-12(16)6-5-11(10)9-14(18)17-7-3-2-4-13(17)15(19)20/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,20)
InChIKeyPXDAWPQGCHDXFQ-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
CID 64558807
1-[2-(2,5-difluorophenyl)acetyl]piperidine-2-carboxylic acid
CID 119176055
1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid
CID 107147224
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 66264562
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120515553
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
1-(2-naphthalen-1-ylacetyl)piperidine-2-carboxylic acid
CID 43822910
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid (CID 120514982) is 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid is Cc1cc(Br)ccc1CC(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is PXDAWPQGCHDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-8-12(16)6-5-11(10)9-14(18)17-7-3-2-4-13(17)15(19)20/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid?
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 120514982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).