tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate

C26H40N2O4 — CID 134414352

IUPACtert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/CCCCN2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C26H40N2O4/c1-7-31-24(29)23-15-13-22(14-16-23)12-10-8-9-11-17-28-20(2)18-27(19-21(28)3)25(30)32-26(4,5)6/h10,12-16,20-21H,7-9,11,17-19H2,1-6H3/b12-10+/t20-,21+
InChIKeyDYRCROZTEJBVTE-QFANGBHBSA-N
MW444.62 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 134414352) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID134414352
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Nametert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/CCCCN2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C26H40N2O4/c1-7-31-24(29)23-15-13-22(14-16-23)12-10-8-9-11-17-28-20(2)18-27(19-21(28)3)25(30)32-26(4,5)6/h10,12-16,20-21H,7-9,11,17-19H2,1-6H3/b12-10+/t20-,21+
InChIKeyDYRCROZTEJBVTE-QFANGBHBSA-N
XLogP5.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
ethyl 4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzoate
CID 135008103
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118367517
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(2-cyclopropylethenyl)benzoate
CID 66845963
tert-butyl 2-[2-(4-ethoxycarbonylphenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 146165538
ethyl 4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboxylate
CID 110290231

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate (CID 134414352) is tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate is CCOC(=O)c1ccc(/C=C/CCCCN2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1.
What is the InChIKey of tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is DYRCROZTEJBVTE-QFANGBHBSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-7-31-24(29)23-15-13-22(14-16-23)12-10-8-9-11-17-28-20(2)18-27(19-21(28)3)25(30)32-26(4,5)6/h10,12-16,20-21H,7-9,11,17-19H2,1-6H3/b12-10+/t20-,21+.
What are the key properties of tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-[(E)-6-(4-ethoxycarbonylphenyl)hex-5-enyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 134414352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).