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

C16H20BrNO4 — CID 124684718

IUPAC3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C16H20BrNO4/c1-22-14-9-12(17)5-6-13(14)16(21)18-8-2-3-11(10-18)4-7-15(19)20/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyMJMOCYJXQBVGPQ-NSHDSACASA-N
MW370.24 g/mol
LogP3.17
Rot. Bonds5

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

3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid (PubChem CID 124684718) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
PubChem CID124684718
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C16H20BrNO4/c1-22-14-9-12(17)5-6-13(14)16(21)18-8-2-3-11(10-18)4-7-15(19)20/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyMJMOCYJXQBVGPQ-NSHDSACASA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
(4-bromo-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 78987895
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688376
3-[(3R)-1-[2-(cyclopropylmethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 129415483
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid (CID 124684718) is 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid is COc1cc(Br)ccc1C(=O)N1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid?
The InChIKey is MJMOCYJXQBVGPQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-22-14-9-12(17)5-6-13(14)16(21)18-8-2-3-11(10-18)4-7-15(19)20/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid?
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid has a molecular weight of 370.24 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124684718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).