(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid

C19H22ClN3O2 — CID 95549895

IUPAC(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
SMILESCc1cnc(C)c(N2CCC[C@@](Cc3cccc(Cl)c3)(C(=O)O)C2)n1
InChIInChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)17(22-13)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-/m0/s1
InChIKeyVYIZTWKAZDNJAJ-IBGZPJMESA-N
MW359.86 g/mol
LogP3.66
Rot. Bonds4

About (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid

(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid (PubChem CID 95549895) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
PubChem CID95549895
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
SMILESCc1cnc(C)c(N2CCC[C@@](Cc3cccc(Cl)c3)(C(=O)O)C2)n1
InChIInChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)17(22-13)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-/m0/s1
InChIKeyVYIZTWKAZDNJAJ-IBGZPJMESA-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

(3R)-3-[(3-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95557847
(3R)-3-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid
CID 97109969
(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
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715
1-(3,6-dimethylpyrazin-2-yl)-4-propylpiperidine-4-carboxylic acid
CID 65417525
(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
(3S)-3-[(dimethylamino)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol
CID 95866834
(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95554969
[1-benzyl-4-(3-chlorophenyl)sulfonylpiperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186175
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid (CID 95549895) is (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid is Cc1cnc(C)c(N2CCC[C@@](Cc3cccc(Cl)c3)(C(=O)O)C2)n1.
What is the InChIKey of (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is VYIZTWKAZDNJAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)17(22-13)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-/m0/s1.
What are the key properties of (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid?
(3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-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 (3S)-3-[(3-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95549895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).