(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

C19H22ClN3O2 — CID 95557847

IUPAC(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1ncc(C)c(N2CCC[C@](Cc3cccc(Cl)c3)(C(=O)O)C2)n1
InChIInChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)22-17(13)23-8-4-7-19(12-23,18(24)25)10-15-5-3-6-16(20)9-15/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyFULAJAHXRBTVDG-LJQANCHMSA-N
MW359.86 g/mol
LogP3.66
Rot. Bonds4

About (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 95557847) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID95557847
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1ncc(C)c(N2CCC[C@](Cc3cccc(Cl)c3)(C(=O)O)C2)n1
InChIInChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)22-17(13)23-8-4-7-19(12-23,18(24)25)10-15-5-3-6-16(20)9-15/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyFULAJAHXRBTVDG-LJQANCHMSA-N
XLogP3.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
CID 95549895
(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95554969
(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95502115
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95190698
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715
(3R)-3-[(4-fluorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid
CID 95551911
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
(3R)-1-(5-chloro-2-pyridinyl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
CID 95556205
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine-3-carboxylate
CID 25278619
ethyl 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
CID 45251327

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 95557847) is (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is Cc1ncc(C)c(N2CCC[C@](Cc3cccc(Cl)c3)(C(=O)O)C2)n1.
What is the InChIKey of (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is FULAJAHXRBTVDG-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)22-17(13)23-8-4-7-19(12-23,18(24)25)10-15-5-3-6-16(20)9-15/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 359.86 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95557847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).