tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane

C35H58N4O9S — CID 159490325

IUPACtert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(CC=O)C1.CCOC(=O)CC#N.CCOC(=O)c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)sc1N
InChIInChI=1S/C17H26N2O4S.C12H21NO3.C5H7NO2.CH4/c1-5-22-15(20)12-9-13(24-14(12)18)11-7-6-8-19(10-11)16(21)23-17(2,3)4;1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14;1-2-8-5(7)3-4-6;/h9,11H,5-8,10,18H2,1-4H3;8,10H,4-7,9H2,1-3H3;2-3H2,1H3;1H4
InChIKeyLYCKPBJTJOPCGM-UHFFFAOYSA-N
MW710.94 g/mol
LogP6.94
Rot. Bonds7

About tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane

tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane (PubChem CID 159490325) has the molecular formula C35H58N4O9S and a molecular weight of 710.94 g/mol. Its IUPAC name is tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane.

Molecular Properties

Compound Nametert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane
PubChem CID159490325
Molecular FormulaC35H58N4O9S
Molecular Weight710.94 g/mol
Exact Mass710.39
IUPAC Nametert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(CC=O)C1.CCOC(=O)CC#N.CCOC(=O)c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)sc1N
InChIInChI=1S/C17H26N2O4S.C12H21NO3.C5H7NO2.CH4/c1-5-22-15(20)12-9-13(24-14(12)18)11-7-6-8-19(10-11)16(21)23-17(2,3)4;1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14;1-2-8-5(7)3-4-6;/h9,11H,5-8,10,18H2,1-4H3;8,10H,4-7,9H2,1-3H3;2-3H2,1H3;1H4
InChIKeyLYCKPBJTJOPCGM-UHFFFAOYSA-N
XLogP6.94
TPSA178.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate
CID 24730344
tert-butyl 3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700052
tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 54043690
tert-butyl 3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 84560312
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
ethyl 6-methyl-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 143904124
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700048
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-oxazole-4-carboxylate
CID 171692284
tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
CID 58170037
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane?
The IUPAC name of tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane (CID 159490325) is tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane.
What is the SMILES notation for tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane?
The canonical SMILES for tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane is C.CC(C)(C)OC(=O)N1CCCC(CC=O)C1.CCOC(=O)CC#N.CCOC(=O)c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)sc1N.
What is the InChIKey of tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane?
The InChIKey is LYCKPBJTJOPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.C12H21NO3.C5H7NO2.CH4/c1-5-22-15(20)12-9-13(24-14(12)18)11-7-6-8-19(10-11)16(21)23-17(2,3)4;1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14;1-2-8-5(7)3-4-6;/h9,11H,5-8,10,18H2,1-4H3;8,10H,4-7,9H2,1-3H3;2-3H2,1H3;1H4.
What are the key properties of tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane?
tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane has a molecular weight of 710.94 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-amino-4-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate;tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate;ethyl 2-cyanoacetate;methane is sourced from PubChem (CID 159490325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).