(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid

C14H17BrFNO2 — CID 122124891

IUPAC(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO2/c1-9-12(14(18)19)3-2-6-17(9)8-10-7-11(16)4-5-13(10)15/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyJUNWUZJNKLWXDF-BXKDBHETSA-N
MW330.20 g/mol
LogP3.27
Rot. Bonds3

About (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124891) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124891
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO2/c1-9-12(14(18)19)3-2-6-17(9)8-10-7-11(16)4-5-13(10)15/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyJUNWUZJNKLWXDF-BXKDBHETSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786063
(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124943
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371953
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 114867000

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124891) is (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1cc(F)ccc1Br.
What is the InChIKey of (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is JUNWUZJNKLWXDF-BXKDBHETSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-9-12(14(18)19)3-2-6-17(9)8-10-7-11(16)4-5-13(10)15/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).