3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid

C15H18BrNO4 — CID 63871391

IUPAC3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrNO4/c16-12-3-1-2-11(10-12)15(20)17-7-4-13(5-8-17)21-9-6-14(18)19/h1-3,10,13H,4-9H2,(H,18,19)
InChIKeyAGMOGIMSEJMMKP-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.55
Rot. Bonds5

About 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid

3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 63871391) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid
PubChem CID63871391
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrNO4/c16-12-3-1-2-11(10-12)15(20)17-7-4-13(5-8-17)21-9-6-14(18)19/h1-3,10,13H,4-9H2,(H,18,19)
InChIKeyAGMOGIMSEJMMKP-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-chlorobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63877037
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
3-[1-(2,5-dibromothiophene-3-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 107949209
3-[1-(furan-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63875477
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871086
[4-(2-hydroxyethoxy)piperidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107033605
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
CID 119780021
(3-bromo-5-methylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 113460719
2-[1-(3-bromo-5-fluorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869208

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid (CID 63871391) is 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is AGMOGIMSEJMMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-12-3-1-2-11(10-12)15(20)17-7-4-13(5-8-17)21-9-6-14(18)19/h1-3,10,13H,4-9H2,(H,18,19).
What are the key properties of 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63871391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).