(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C15H24N2O3S — CID 163316107

IUPAC(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2nc(C)c(C)s2)CC[C@@H]1O
InChIInChI=1S/C15H24N2O3S/c1-4-6-15(14(19)20)9-17(7-5-12(15)18)8-13-16-10(2)11(3)21-13/h12,18H,4-9H2,1-3H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyGFBWMPMSLNFDEK-SWLSCSKDSA-N
MW312.44 g/mol
LogP2.20
Rot. Bonds5

About (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163316107) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163316107
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2nc(C)c(C)s2)CC[C@@H]1O
InChIInChI=1S/C15H24N2O3S/c1-4-6-15(14(19)20)9-17(7-5-12(15)18)8-13-16-10(2)11(3)21-13/h12,18H,4-9H2,1-3H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyGFBWMPMSLNFDEK-SWLSCSKDSA-N
XLogP2.20
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163316107) is (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2nc(C)c(C)s2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is GFBWMPMSLNFDEK-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-6-15(14(19)20)9-17(7-5-12(15)18)8-13-16-10(2)11(3)21-13/h12,18H,4-9H2,1-3H3,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163316107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).