tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate

C12H20N2O3S — CID 143870234

IUPACtert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=NC1=C(SC)C(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)17-11(16)14-6-8(13-4)10(18-5)9(15)7-14/h9,15H,4,6-7H2,1-3,5H3
InChIKeyNABXSHRUUWRPKJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143870234) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID143870234
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nametert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=NC1=C(SC)C(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)17-11(16)14-6-8(13-4)10(18-5)9(15)7-14/h9,15H,4,6-7H2,1-3,5H3
InChIKeyNABXSHRUUWRPKJ-UHFFFAOYSA-N
XLogP1.87
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143870234) is tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate is C=NC1=C(SC)C(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NABXSHRUUWRPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(2,3)17-11(16)14-6-8(13-4)10(18-5)9(15)7-14/h9,15H,4,6-7H2,1-3,5H3.
What are the key properties of tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-5-(methylideneamino)-4-methylsulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143870234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).