2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid

C14H17BrN2O4 — CID 114880178

IUPAC2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid
SMILESNC(=O)c1c(Br)cccc1N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C14H17BrN2O4/c15-10-2-1-3-11(13(10)14(16)20)17-6-4-9(5-7-17)21-8-12(18)19/h1-3,9H,4-8H2,(H2,16,20)(H,18,19)
InChIKeyYMFWCQBGVZHKNT-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.62
Rot. Bonds5

About 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid

2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid (PubChem CID 114880178) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid
PubChem CID114880178
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid
SMILESNC(=O)c1c(Br)cccc1N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C14H17BrN2O4/c15-10-2-1-3-11(13(10)14(16)20)17-6-4-9(5-7-17)21-8-12(18)19/h1-3,9H,4-8H2,(H2,16,20)(H,18,19)
InChIKeyYMFWCQBGVZHKNT-UHFFFAOYSA-N
XLogP1.62
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid (CID 114880178) is 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid is NC(=O)c1c(Br)cccc1N1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is YMFWCQBGVZHKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-10-2-1-3-11(13(10)14(16)20)17-6-4-9(5-7-17)21-8-12(18)19/h1-3,9H,4-8H2,(H2,16,20)(H,18,19).
What are the key properties of 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid?
2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 357.20 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-2-carbamoylphenyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 114880178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).