(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid

C20H27N3O2 — CID 136583649

IUPAC(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(CN3[C@H](C)CC[C@H](C(=O)O)[C@@H]3C)cc2)n1
InChIInChI=1S/C20H27N3O2/c1-13-11-15(3)23(21-13)18-8-6-17(7-9-18)12-22-14(2)5-10-19(16(22)4)20(24)25/h6-9,11,14,16,19H,5,10,12H2,1-4H3,(H,24,25)/t14-,16+,19+/m1/s1
InChIKeyADAKZNKSUFJZJH-ALKREAHSSA-N
MW341.46 g/mol
LogP3.56
Rot. Bonds4

About (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid

(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid (PubChem CID 136583649) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid
PubChem CID136583649
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(CN3[C@H](C)CC[C@H](C(=O)O)[C@@H]3C)cc2)n1
InChIInChI=1S/C20H27N3O2/c1-13-11-15(3)23(21-13)18-8-6-17(7-9-18)12-22-14(2)5-10-19(16(22)4)20(24)25/h6-9,11,14,16,19H,5,10,12H2,1-4H3,(H,24,25)/t14-,16+,19+/m1/s1
InChIKeyADAKZNKSUFJZJH-ALKREAHSSA-N
XLogP3.56
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119913895
3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylcarbamoyl]-3-fluorocyclobutane-1-carboxylic acid
CID 166307614
4-(3,5-dimethylpyrazol-1-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 56552141
cis-(1S,3R)-3-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676160
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 171945431
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]acetic acid
CID 119172398
4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
CID 96525687
methyl 2-[4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]morpholin-2-yl]acetate
CID 71861742
(2S)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]oxolane-2-carboxamide
CID 51725560
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762
2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182599
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 94487432

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid (CID 136583649) is (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid is Cc1cc(C)n(-c2ccc(CN3[C@H](C)CC[C@H](C(=O)O)[C@@H]3C)cc2)n1.
What is the InChIKey of (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid?
The InChIKey is ADAKZNKSUFJZJH-ALKREAHSSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-11-15(3)23(21-13)18-8-6-17(7-9-18)12-22-14(2)5-10-19(16(22)4)20(24)25/h6-9,11,14,16,19H,5,10,12H2,1-4H3,(H,24,25)/t14-,16+,19+/m1/s1.
What are the key properties of (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid?
(2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid has a molecular weight of 341.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2,6-dimethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 136583649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).