(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid

C18H27NO2 — CID 122124631

IUPAC(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO2/c1-13-16(17(20)21)6-5-11-19(13)12-14-7-9-15(10-8-14)18(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyQHQYLHKVTMRLOB-CZUORRHYSA-N
MW289.42 g/mol
LogP3.67
Rot. Bonds3

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

(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124631) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124631
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO2/c1-13-16(17(20)21)6-5-11-19(13)12-14-7-9-15(10-8-14)18(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyQHQYLHKVTMRLOB-CZUORRHYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.67
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-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
(2R,3R)-1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125065
(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
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
1-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124631) is (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is QHQYLHKVTMRLOB-CZUORRHYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-16(17(20)21)6-5-11-19(13)12-14-7-9-15(10-8-14)18(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).