(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid

C16H19BrFNO3 — CID 124692592

IUPAC(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
SMILESC[C@H](Cc1ccc(F)c(Br)c1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H19BrFNO3/c1-10(7-11-4-5-14(18)13(17)8-11)15(20)19-6-2-3-12(9-19)16(21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22)/t10-,12+/m1/s1
InChIKeyOMMUIMIKFGYIPR-PWSUYJOCSA-N
MW372.23 g/mol
LogP3.09
Rot. Bonds4

About (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid

(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 124692592) has the molecular formula C16H19BrFNO3 and a molecular weight of 372.23 g/mol. Its IUPAC name is (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
PubChem CID124692592
Molecular FormulaC16H19BrFNO3
Molecular Weight372.23 g/mol
Exact Mass371.05
IUPAC Name(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
SMILESC[C@H](Cc1ccc(F)c(Br)c1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H19BrFNO3/c1-10(7-11-4-5-14(18)13(17)8-11)15(20)19-6-2-3-12(9-19)16(21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22)/t10-,12+/m1/s1
InChIKeyOMMUIMIKFGYIPR-PWSUYJOCSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113084
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid
CID 124688293
(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692606
(3R)-1-[(2S)-2-methyl-3-thiophen-2-ylpropanoyl]piperidine-3-carboxylic acid
CID 124576808
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514149
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxylate
CID 112531591
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
(3S)-1-[(2R)-2-(3-fluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576767
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534178

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid (CID 124692592) is (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid is C[C@H](Cc1ccc(F)c(Br)c1)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is OMMUIMIKFGYIPR-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H19BrFNO3/c1-10(7-11-4-5-14(18)13(17)8-11)15(20)19-6-2-3-12(9-19)16(21)22/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22)/t10-,12+/m1/s1.
What are the key properties of (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid has a molecular weight of 372.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124692592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).