(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C15H23N3O3 — CID 134705270

IUPAC(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2nc(C)cnc2C)C[C@H]1O
InChIInChI=1S/C15H23N3O3/c1-4-5-15(14(20)21)6-7-18(9-12(15)19)13-11(3)16-8-10(2)17-13/h8,12,19H,4-7,9H2,1-3H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyPMDFXSSYWQJOMI-DOMZBBRYSA-N
MW293.37 g/mol
LogP1.54
Rot. Bonds4

About (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 134705270) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID134705270
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2nc(C)cnc2C)C[C@H]1O
InChIInChI=1S/C15H23N3O3/c1-4-5-15(14(20)21)6-7-18(9-12(15)19)13-11(3)16-8-10(2)17-13/h8,12,19H,4-7,9H2,1-3H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyPMDFXSSYWQJOMI-DOMZBBRYSA-N
XLogP1.54
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 134705270) is (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(c2nc(C)cnc2C)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is PMDFXSSYWQJOMI-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-5-15(14(20)21)6-7-18(9-12(15)19)13-11(3)16-8-10(2)17-13/h8,12,19H,4-7,9H2,1-3H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,6-dimethylpyrazin-2-yl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 134705270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).