(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid

C15H22N2O3S — CID 163316586

IUPAC(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2cccc(SC)n2)C[C@H]1O
InChIInChI=1S/C15H22N2O3S/c1-3-7-15(14(19)20)8-9-17(10-11(15)18)12-5-4-6-13(16-12)21-2/h4-6,11,18H,3,7-10H2,1-2H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyBLTZGIQDOYOMRX-ABAIWWIYSA-N
MW310.42 g/mol
LogP2.25
Rot. Bonds5

About (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 163316586) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID163316586
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(c2cccc(SC)n2)C[C@H]1O
InChIInChI=1S/C15H22N2O3S/c1-3-7-15(14(19)20)8-9-17(10-11(15)18)12-5-4-6-13(16-12)21-2/h4-6,11,18H,3,7-10H2,1-2H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyBLTZGIQDOYOMRX-ABAIWWIYSA-N
XLogP2.25
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid (CID 163316586) is (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(c2cccc(SC)n2)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is BLTZGIQDOYOMRX-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-7-15(14(19)20)8-9-17(10-11(15)18)12-5-4-6-13(16-12)21-2/h4-6,11,18H,3,7-10H2,1-2H3,(H,19,20)/t11-,15+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-(6-methylsulfanyl-2-pyridinyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 163316586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).