3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid

C14H17BrN2O3 — CID 165440997

IUPAC3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid
SMILESNC1CN(C(=O)CBr)CCC1c1cccc(C(=O)O)c1
InChIInChI=1S/C14H17BrN2O3/c15-7-13(18)17-5-4-11(12(16)8-17)9-2-1-3-10(6-9)14(19)20/h1-3,6,11-12H,4-5,7-8,16H2,(H,19,20)
InChIKeyDFQFWMUDYAJXLH-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.42
Rot. Bonds3

About 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid

3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid (PubChem CID 165440997) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid
PubChem CID165440997
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid
SMILESNC1CN(C(=O)CBr)CCC1c1cccc(C(=O)O)c1
InChIInChI=1S/C14H17BrN2O3/c15-7-13(18)17-5-4-11(12(16)8-17)9-2-1-3-10(6-9)14(19)20/h1-3,6,11-12H,4-5,7-8,16H2,(H,19,20)
InChIKeyDFQFWMUDYAJXLH-UHFFFAOYSA-N
XLogP1.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-phenylpiperidin-1-yl)butan-1-one
CID 165440593
3-amino-4-phenylpiperidine-1-carboxylic acid
CID 77267907
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
3-(2-hydroxycyclopropyl)benzoic acid
CID 115015082
1-[3-amino-4-(4-fluorophenyl)piperidin-1-yl]propan-1-one
CID 165441048
2-(3-amino-4-phenylpiperidin-1-yl)acetic acid
CID 174681284
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
2-[2-(3-ethyl-4-phenylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 71866626
3-amino-1-(3-ethyl-4-phenylpiperidin-1-yl)butan-1-one
CID 119817681
3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)benzoic acid
CID 82623748
N-[3-[(3R,4R)-3-amino-4-(4-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 125144692

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid (CID 165440997) is 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid is NC1CN(C(=O)CBr)CCC1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid?
The InChIKey is DFQFWMUDYAJXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-7-13(18)17-5-4-11(12(16)8-17)9-2-1-3-10(6-9)14(19)20/h1-3,6,11-12H,4-5,7-8,16H2,(H,19,20).
What are the key properties of 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid?
3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid has a molecular weight of 341.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(2-bromoacetyl)piperidin-4-yl]benzoic acid is sourced from PubChem (CID 165440997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).