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

C15H19BrN2O3 — CID 82785371

IUPAC3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid
SMILESNC(=O)c1ccc(N2CCC(CCC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c16-12-9-11(15(17)21)2-3-13(12)18-7-5-10(6-8-18)1-4-14(19)20/h2-3,9-10H,1,4-8H2,(H2,17,21)(H,19,20)
InChIKeyCKDNPKINZJUBEI-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.63
Rot. Bonds5

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

3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid (PubChem CID 82785371) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid
PubChem CID82785371
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid
SMILESNC(=O)c1ccc(N2CCC(CCC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C15H19BrN2O3/c16-12-9-11(15(17)21)2-3-13(12)18-7-5-10(6-8-18)1-4-14(19)20/h2-3,9-10H,1,4-8H2,(H2,17,21)(H,19,20)
InChIKeyCKDNPKINZJUBEI-UHFFFAOYSA-N
XLogP2.63
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-bromo-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 175918832
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
3-bromo-4-[3-(methylamino)pyrrolidin-1-yl]benzamide
CID 82809979
4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide
CID 82809851
3-bromo-4-(4-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 82788357
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828
3-bromo-4-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799600
3-[1-(5-chloro-2-cyanophenyl)piperidin-4-yl]propanoic acid
CID 63081906
4-(4-benzylpiperidin-1-yl)-3-fluorobenzamide
CID 91071189
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
3-bromo-4-(2-methylpiperidin-1-yl)benzamide
CID 169336360

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid (CID 82785371) is 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid is NC(=O)c1ccc(N2CCC(CCC(=O)O)CC2)c(Br)c1.
What is the InChIKey of 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid?
The InChIKey is CKDNPKINZJUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-12-9-11(15(17)21)2-3-13(12)18-7-5-10(6-8-18)1-4-14(19)20/h2-3,9-10H,1,4-8H2,(H2,17,21)(H,19,20).
What are the key properties of 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid?
3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-carbamoylphenyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 82785371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).