tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate

C25H35FN2O3 — CID 129211946

IUPACtert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
SMILESC=CCC(C)(CC=C)C(=O)N1CCN(C(=O)OC(C)(C)C)C(c2ccc(F)cc2C)C1
InChIInChI=1S/C25H35FN2O3/c1-8-12-25(7,13-9-2)22(29)27-14-15-28(23(30)31-24(4,5)6)21(17-27)20-11-10-19(26)16-18(20)3/h8-11,16,21H,1-2,12-15,17H2,3-7H3
InChIKeyYXEUOTYTMYOCRX-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate

tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate (PubChem CID 129211946) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
PubChem CID129211946
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Nametert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
SMILESC=CCC(C)(CC=C)C(=O)N1CCN(C(=O)OC(C)(C)C)C(c2ccc(F)cc2C)C1
InChIInChI=1S/C25H35FN2O3/c1-8-12-25(7,13-9-2)22(29)27-14-15-28(23(30)31-24(4,5)6)21(17-27)20-11-10-19(26)16-18(20)3/h8-11,16,21H,1-2,12-15,17H2,3-7H3
InChIKeyYXEUOTYTMYOCRX-UHFFFAOYSA-N
XLogP5.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211811
tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 87611441
tert-butyl 4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 87985080
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 21029362
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
CID 171497869
tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566777
[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
CID 88991814
tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate
CID 129212044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate (CID 129211946) is tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate is C=CCC(C)(CC=C)C(=O)N1CCN(C(=O)OC(C)(C)C)C(c2ccc(F)cc2C)C1.
What is the InChIKey of tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
The InChIKey is YXEUOTYTMYOCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-8-12-25(7,13-9-2)22(29)27-14-15-28(23(30)31-24(4,5)6)21(17-27)20-11-10-19(26)16-18(20)3/h8-11,16,21H,1-2,12-15,17H2,3-7H3.
What are the key properties of tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate has a molecular weight of 430.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate is sourced from PubChem (CID 129211946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).