(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

C15H20BrNO2 — CID 122124911

IUPAC(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(CN2CCC[C@@H](C(=O)O)[C@H]2C)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-10-5-6-12(8-14(10)16)9-17-7-3-4-13(11(17)2)15(18)19/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyKXEVKDVSVJVCSD-DGCLKSJQSA-N
MW326.23 g/mol
LogP3.44
Rot. Bonds3

About (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124911) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124911
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(CN2CCC[C@@H](C(=O)O)[C@H]2C)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-10-5-6-12(8-14(10)16)9-17-7-3-4-13(11(17)2)15(18)19/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyKXEVKDVSVJVCSD-DGCLKSJQSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
(2R,3R)-1-[(4-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097
(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid
CID 122125043
(2S,3S)-1-[(6-methoxynaphthalen-2-yl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124651
1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382615
(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124891
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
(2S,3S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124642
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124943
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124911) is (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is Cc1ccc(CN2CCC[C@@H](C(=O)O)[C@H]2C)cc1Br.
What is the InChIKey of (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is KXEVKDVSVJVCSD-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-5-6-12(8-14(10)16)9-17-7-3-4-13(11(17)2)15(18)19/h5-6,8,11,13H,3-4,7,9H2,1-2H3,(H,18,19)/t11-,13-/m1/s1.
What are the key properties of (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).