ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate

C17H23N3O2S — CID 9169684

IUPACethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cn2c(C)cc(C)c(C#N)c2=S)C1
InChIInChI=1S/C17H23N3O2S/c1-4-22-17(21)14-6-5-7-19(10-14)11-20-13(3)8-12(2)15(9-18)16(20)23/h8,14H,4-7,10-11H2,1-3H3/t14-/m1/s1
InChIKeyZEIRXPUWYICRLT-CQSZACIVSA-N
MW333.46 g/mol
LogP2.94
Rot. Bonds4

About ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate (PubChem CID 9169684) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
PubChem CID9169684
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nameethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cn2c(C)cc(C)c(C#N)c2=S)C1
InChIInChI=1S/C17H23N3O2S/c1-4-22-17(21)14-6-5-7-19(10-14)11-20-13(3)8-12(2)15(9-18)16(20)23/h8,14H,4-7,10-11H2,1-3H3/t14-/m1/s1
InChIKeyZEIRXPUWYICRLT-CQSZACIVSA-N
XLogP2.94
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[(5-cyano-2,3,4-trimethyl-6-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
CID 9169739
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
CID 9169683
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate
CID 4031806
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate (CID 9169684) is ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cn2c(C)cc(C)c(C#N)c2=S)C1.
What is the InChIKey of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
The InChIKey is ZEIRXPUWYICRLT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-22-17(21)14-6-5-7-19(10-14)11-20-13(3)8-12(2)15(9-18)16(20)23/h8,14H,4-7,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate has a molecular weight of 333.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 9169684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).