tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane

C20H30N2O4S — CID 145222649

IUPACtert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(C=O)c(CC#N)s2)CC1.COC
InChIInChI=1S/C18H24N2O3S.C2H6O/c1-18(2,3)23-17(22)20-8-5-13(6-9-20)10-15-11-14(12-21)16(24-15)4-7-19;1-3-2/h11-13H,4-6,8-10H2,1-3H3;1-2H3
InChIKeyXRQLGKSQQXNJBQ-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane

tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane (PubChem CID 145222649) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane.

Molecular Properties

Compound Nametert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane
PubChem CID145222649
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(C=O)c(CC#N)s2)CC1.COC
InChIInChI=1S/C18H24N2O3S.C2H6O/c1-18(2,3)23-17(22)20-8-5-13(6-9-20)10-15-11-14(12-21)16(24-15)4-7-19;1-3-2/h11-13H,4-6,8-10H2,1-3H3;1-2H3
InChIKeyXRQLGKSQQXNJBQ-UHFFFAOYSA-N
XLogP4.08
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-[2,5-dihydroxy-1-(2-oxoethyl)pyrrol-3-yl]piperidine-1-carboxylate
CID 57272527
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane?
The IUPAC name of tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane (CID 145222649) is tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane.
What is the SMILES notation for tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane?
The canonical SMILES for tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane is CC(C)(C)OC(=O)N1CCC(Cc2cc(C=O)c(CC#N)s2)CC1.COC.
What is the InChIKey of tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane?
The InChIKey is XRQLGKSQQXNJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.C2H6O/c1-18(2,3)23-17(22)20-8-5-13(6-9-20)10-15-11-14(12-21)16(24-15)4-7-19;1-3-2/h11-13H,4-6,8-10H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane?
tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane has a molecular weight of 394.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(cyanomethyl)-4-formylthiophen-2-yl]methyl]piperidine-1-carboxylate;methoxymethane is sourced from PubChem (CID 145222649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).