2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid

C14H16BrNO3 — CID 54899712

IUPAC2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c15-11-6-4-10(5-7-11)14(19)16-8-2-1-3-12(16)9-13(17)18/h4-7,12H,1-3,8-9H2,(H,17,18)
InChIKeyMWYLPMNHMZYEPS-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.92
Rot. Bonds3

About 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid

2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid (PubChem CID 54899712) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
PubChem CID54899712
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c15-11-6-4-10(5-7-11)14(19)16-8-2-1-3-12(16)9-13(17)18/h4-7,12H,1-3,8-9H2,(H,17,18)
InChIKeyMWYLPMNHMZYEPS-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
2-[(2S)-1-(4-methylsulfanylbenzoyl)piperidin-2-yl]acetic acid
CID 93437286
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
2-[1-(pyridazine-4-carbonyl)piperidin-2-yl]acetic acid
CID 112640151
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
2-[1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]acetic acid
CID 54899855
2-[1-[4-[(dimethylamino)methyl]benzoyl]pyrrolidin-2-yl]acetic acid
CID 61372238
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid (CID 54899712) is 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid?
The InChIKey is MWYLPMNHMZYEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-11-6-4-10(5-7-11)14(19)16-8-2-1-3-12(16)9-13(17)18/h4-7,12H,1-3,8-9H2,(H,17,18).
What are the key properties of 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid?
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid has a molecular weight of 326.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 54899712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).