tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate

C33H41N3O7 — CID 139798648

IUPACtert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(=O)OC)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C33H41N3O7/c1-6-42-30(38)11-10-29(37)36(17-14-23-12-15-35(16-13-23)32(40)43-33(2,3)4)28-20-26(19-27(21-28)31(39)41-5)25-9-7-8-24(18-25)22-34/h7-9,18-21,23H,6,10-17H2,1-5H3
InChIKeyFFCUCUPYXCPUSU-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.73
Rot. Bonds10

About tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate (PubChem CID 139798648) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate
PubChem CID139798648
Molecular FormulaC33H41N3O7
Molecular Weight591.71 g/mol
Exact Mass591.29
IUPAC Nametert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(=O)OC)cc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C33H41N3O7/c1-6-42-30(38)11-10-29(37)36(17-14-23-12-15-35(16-13-23)32(40)43-33(2,3)4)28-20-26(19-27(21-28)31(39)41-5)25-9-7-8-24(18-25)22-34/h7-9,18-21,23H,6,10-17H2,1-5H3
InChIKeyFFCUCUPYXCPUSU-UHFFFAOYSA-N
XLogP5.73
TPSA126.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]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

methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
CID 139798605
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
methyl 3-(3-cyanophenyl)-5-[[2-(1-ethanimidoylpiperidin-4-yl)acetyl]amino]benzoate
CID 139798650
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
CID 73450078
tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate
CID 139881452
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 163378058
tert-butyl 4-[4-cyano-2-(4-ethoxycarbonylpiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 118551049
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 23661241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate (CID 139798648) is tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate is CCOC(=O)CCC(=O)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(=O)OC)cc(-c2cccc(C#N)c2)c1.
What is the InChIKey of tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
The InChIKey is FFCUCUPYXCPUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-6-42-30(38)11-10-29(37)36(17-14-23-12-15-35(16-13-23)32(40)43-33(2,3)4)28-20-26(19-27(21-28)31(39)41-5)25-9-7-8-24(18-25)22-34/h7-9,18-21,23H,6,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139798648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).