tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate

C27H31N3O6 — CID 139910728

IUPACtert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(CC(O)/C=C/c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C27H31N3O6/c1-27(2,3)36-26(32)29-13-11-23(12-14-29)35-24-9-10-25(30(33)34)21(17-24)16-22(31)8-7-19-5-4-6-20(15-19)18-28/h4-10,15,17,22-23,31H,11-14,16H2,1-3H3/b8-7+
InChIKeyCBDCBXOBPDDEJW-BQYQJAHWSA-N
MW493.56 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate (PubChem CID 139910728) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate
PubChem CID139910728
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nametert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(CC(O)/C=C/c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C27H31N3O6/c1-27(2,3)36-26(32)29-13-11-23(12-14-29)35-24-9-10-25(30(33)34)21(17-24)16-22(31)8-7-19-5-4-6-20(15-19)18-28/h4-10,15,17,22-23,31H,11-14,16H2,1-3H3/b8-7+
InChIKeyCBDCBXOBPDDEJW-BQYQJAHWSA-N
XLogP4.86
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 23661241
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[4-[[2-(methoxymethyl)-6-nitrophenyl]methoxy]phenoxy]piperidine-1-carboxylate
CID 118913716
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate (CID 139910728) is tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])c(CC(O)/C=C/c3cccc(C#N)c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate?
The InChIKey is CBDCBXOBPDDEJW-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-27(2,3)36-26(32)29-13-11-23(12-14-29)35-24-9-10-25(30(33)34)21(17-24)16-22(31)8-7-19-5-4-6-20(15-19)18-28/h4-10,15,17,22-23,31H,11-14,16H2,1-3H3/b8-7+.
What are the key properties of tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 139910728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).