tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate

C40H45N3O9 — CID 91349291

IUPACtert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)C=Cc1ccc(C#N)cc1OCC(CC(=O)OCc1ccccc1)NC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C40H45N3O9/c1-5-48-36(44)18-15-30-12-11-29(25-41)23-35(30)49-27-32(24-37(45)50-26-28-9-7-6-8-10-28)42-38(46)31-13-16-33(17-14-31)51-34-19-21-43(22-20-34)39(47)52-40(2,3)4/h6-18,23,32,34H,5,19-22,24,26-27H2,1-4H3,(H,42,46)
InChIKeyTYVLDZPMUGKMNV-UHFFFAOYSA-N
MW711.81 g/mol
LogP6.22
Rot. Bonds14

About tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 91349291) has the molecular formula C40H45N3O9 and a molecular weight of 711.81 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID91349291
Molecular FormulaC40H45N3O9
Molecular Weight711.81 g/mol
Exact Mass711.32
IUPAC Nametert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)C=Cc1ccc(C#N)cc1OCC(CC(=O)OCc1ccccc1)NC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C40H45N3O9/c1-5-48-36(44)18-15-30-12-11-29(25-41)23-35(30)49-27-32(24-37(45)50-26-28-9-7-6-8-10-28)42-38(46)31-13-16-33(17-14-31)51-34-19-21-43(22-20-34)39(47)52-40(2,3)4/h6-18,23,32,34H,5,19-22,24,26-27H2,1-4H3,(H,42,46)
InChIKeyTYVLDZPMUGKMNV-UHFFFAOYSA-N
XLogP6.22
TPSA153.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.81
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
CID 91353916
benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate
CID 68834151
tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate
CID 68830389
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392227
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
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-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
CID 15392235
3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid
CID 67593284
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid
CID 18536453
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate (CID 91349291) is tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate is CCOC(=O)C=Cc1ccc(C#N)cc1OCC(CC(=O)OCc1ccccc1)NC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is TYVLDZPMUGKMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O9/c1-5-48-36(44)18-15-30-12-11-29(25-41)23-35(30)49-27-32(24-37(45)50-26-28-9-7-6-8-10-28)42-38(46)31-13-16-33(17-14-31)51-34-19-21-43(22-20-34)39(47)52-40(2,3)4/h6-18,23,32,34H,5,19-22,24,26-27H2,1-4H3,(H,42,46).
What are the key properties of tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 711.81 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 91349291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).