ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate

C15H20N2O3S — CID 81338802

IUPACethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccnc2SC)C1
InChIInChI=1S/C15H20N2O3S/c1-3-20-15(19)11-6-5-9-17(10-11)14(18)12-7-4-8-16-13(12)21-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyJZWMPTGNIJOAIS-LLVKDONJSA-N
MW308.40 g/mol
LogP2.22
Rot. Bonds4

About ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate (PubChem CID 81338802) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
PubChem CID81338802
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccnc2SC)C1
InChIInChI=1S/C15H20N2O3S/c1-3-20-15(19)11-6-5-9-17(10-11)14(18)12-7-4-8-16-13(12)21-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyJZWMPTGNIJOAIS-LLVKDONJSA-N
XLogP2.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919070
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate (CID 81338802) is ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cccnc2SC)C1.
What is the InChIKey of ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is JZWMPTGNIJOAIS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-20-15(19)11-6-5-9-17(10-11)14(18)12-7-4-8-16-13(12)21-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 81338802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).