tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate

C23H38F3N3O3 — CID 171493452

IUPACtert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate
SMILESC/C=C(\C=N/CN1CCN(C(=O)C(CC)CCCCC(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C23H38F3N3O3/c1-6-18(10-8-9-11-20(30)32-22(3,4)5)21(31)29-14-12-28(13-15-29)17-27-16-19(7-2)23(24,25)26/h7,16,18H,6,8-15,17H2,1-5H3/b19-7+,27-16-
InChIKeySPNIYNGQPFLKKP-SLTQOYJNSA-N
MW461.57 g/mol
LogP4.60
Rot. Bonds10

About tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate

tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate (PubChem CID 171493452) has the molecular formula C23H38F3N3O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate.

Molecular Properties

Compound Nametert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate
PubChem CID171493452
Molecular FormulaC23H38F3N3O3
Molecular Weight461.57 g/mol
Exact Mass461.29
IUPAC Nametert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate
SMILESC/C=C(\C=N/CN1CCN(C(=O)C(CC)CCCCC(=O)OC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C23H38F3N3O3/c1-6-18(10-8-9-11-20(30)32-22(3,4)5)21(31)29-14-12-28(13-15-29)17-27-16-19(7-2)23(24,25)26/h7,16,18H,6,8-15,17H2,1-5H3/b19-7+,27-16-
InChIKeySPNIYNGQPFLKKP-SLTQOYJNSA-N
XLogP4.60
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid
CID 141217962
ethyl 4-[(2S)-2-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 70793923
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773
tert-butyl 2-ethylnon-7-enoate
CID 141062972
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
ditert-butyl pentanedioate
CID 3016405
2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one
CID 110280914
dimethyl 2-ethyloctadecanedioate
CID 87117347
1-(4-butylpiperazin-1-yl)-2-ethylbutan-1-one
CID 113072769
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
dimethyl 2-ethylnonanedioate
CID 87129030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate?
The IUPAC name of tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate (CID 171493452) is tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate.
What is the SMILES notation for tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate?
The canonical SMILES for tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate is C/C=C(\C=N/CN1CCN(C(=O)C(CC)CCCCC(=O)OC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate?
The InChIKey is SPNIYNGQPFLKKP-SLTQOYJNSA-N. The full InChI is InChI=1S/C23H38F3N3O3/c1-6-18(10-8-9-11-20(30)32-22(3,4)5)21(31)29-14-12-28(13-15-29)17-27-16-19(7-2)23(24,25)26/h7,16,18H,6,8-15,17H2,1-5H3/b19-7+,27-16-.
What are the key properties of tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate?
tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate has a molecular weight of 461.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]octanoate is sourced from PubChem (CID 171493452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).