tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate

C19H31NO7S — CID 169069178

IUPACtert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCOC(=O)OCSC1CCN(C(=O)OC(C)(C)C)C/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO7S/c1-18(2,3)26-15(21)10-13-11-20(16(22)27-19(4,5)6)9-8-14(13)28-12-25-17(23)24-7/h10,14H,8-9,11-12H2,1-7H3/b13-10-
InChIKeyZYQFPFXHOBWVOQ-RAXLEYEMSA-N
MW417.52 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate

tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate (PubChem CID 169069178) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
PubChem CID169069178
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Nametert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCOC(=O)OCSC1CCN(C(=O)OC(C)(C)C)C/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO7S/c1-18(2,3)26-15(21)10-13-11-20(16(22)27-19(4,5)6)9-8-14(13)28-12-25-17(23)24-7/h10,14H,8-9,11-12H2,1-7H3/b13-10-
InChIKeyZYQFPFXHOBWVOQ-RAXLEYEMSA-N
XLogP3.74
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 4-(dimethylcarbamoyloxymethylsulfanyl)-3-oxopiperidine-1-carboxylate
CID 169069181
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077
tert-butyl 3-methylidene-4-(2-oxoethyl)piperidine-1-carboxylate
CID 11053745
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl 4-(1-amino-3-oxopropyl)piperidine-1-carboxylate
CID 88877258
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxypiperidine-1-carboxylate
CID 146599014
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730214
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-methylidenepiperidine-1-carboxylate
CID 11087287
tert-butyl 4-(hydroxymethylsulfanyl)piperidine-1-carboxylate;ethane
CID 142541319

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate (CID 169069178) is tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate is COC(=O)OCSC1CCN(C(=O)OC(C)(C)C)C/C1=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
The InChIKey is ZYQFPFXHOBWVOQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H31NO7S/c1-18(2,3)26-15(21)10-13-11-20(16(22)27-19(4,5)6)9-8-14(13)28-12-25-17(23)24-7/h10,14H,8-9,11-12H2,1-7H3/b13-10-.
What are the key properties of tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate?
tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-4-(methoxycarbonyloxymethylsulfanyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 169069178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).