tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate

C19H27N3O4S — CID 91016433

IUPACtert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate
SMILESC=CCn1c(O)c(C=CC2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H27N3O4S/c1-5-10-22-16(24)14(15(23)20-17(22)27)9-8-13-7-6-11-21(12-13)18(25)26-19(2,3)4/h5,8-9,13,24H,1,6-7,10-12H2,2-4H3,(H,20,23,27)
InChIKeyBEVSBOXLTSNACQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate

tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate (PubChem CID 91016433) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate
PubChem CID91016433
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate
SMILESC=CCn1c(O)c(C=CC2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H27N3O4S/c1-5-10-22-16(24)14(15(23)20-17(22)27)9-8-13-7-6-11-21(12-13)18(25)26-19(2,3)4/h5,8-9,13,24H,1,6-7,10-12H2,2-4H3,(H,20,23,27)
InChIKeyBEVSBOXLTSNACQ-UHFFFAOYSA-N
XLogP3.46
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylidene]piperidine-1-carboxylate
CID 91034432
tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
CID 164591882
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
tert-butyl 3-[(E)-4-aminobut-1-enyl]piperidine-1-carboxylate
CID 126844516
(2Z,4E)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]penta-2,4-dienoic acid
CID 115051751
tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
CID 156595712
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 24667432
tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
CID 155930005
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate (CID 91016433) is tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate is C=CCn1c(O)c(C=CC2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]c1=S.
What is the InChIKey of tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate?
The InChIKey is BEVSBOXLTSNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-5-10-22-16(24)14(15(23)20-17(22)27)9-8-13-7-6-11-21(12-13)18(25)26-19(2,3)4/h5,8-9,13,24H,1,6-7,10-12H2,2-4H3,(H,20,23,27).
What are the key properties of tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91016433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).