tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate

C21H31NO7S — CID 169069114

IUPACtert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCc1oc(=O)oc1CSC1CCN(C(=O)OC(C)(C)C)C/C1=C\C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO7S/c1-13-15(27-19(25)26-13)12-30-16-8-9-22(18(24)29-21(5,6)7)11-14(16)10-17(23)28-20(2,3)4/h10,16H,8-9,11-12H2,1-7H3/b14-10+
InChIKeyFKRDGWIQNSGBLJ-GXDHUFHOSA-N
MW441.55 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate

tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate (PubChem CID 169069114) has the molecular formula C21H31NO7S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
PubChem CID169069114
Molecular FormulaC21H31NO7S
Molecular Weight441.55 g/mol
Exact Mass441.18
IUPAC Nametert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCc1oc(=O)oc1CSC1CCN(C(=O)OC(C)(C)C)C/C1=C\C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO7S/c1-13-15(27-19(25)26-13)12-30-16-8-9-22(18(24)29-21(5,6)7)11-14(16)10-17(23)28-20(2,3)4/h10,16H,8-9,11-12H2,1-7H3/b14-10+
InChIKeyFKRDGWIQNSGBLJ-GXDHUFHOSA-N
XLogP4.05
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 169069178
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077
tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate
CID 169069181
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate
CID 11053745
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate (CID 169069114) is tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate is Cc1oc(=O)oc1CSC1CCN(C(=O)OC(C)(C)C)C/C1=C\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The InChIKey is FKRDGWIQNSGBLJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H31NO7S/c1-13-15(27-19(25)26-13)12-30-16-8-9-22(18(24)29-21(5,6)7)11-14(16)10-17(23)28-20(2,3)4/h10,16H,8-9,11-12H2,1-7H3/b14-10+.
What are the key properties of tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylsulfanyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 169069114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).