tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate

C19H25ClN2O3 — CID 110312073

IUPACtert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25ClN2O3/c1-14(13-15-5-7-16(20)8-6-15)17(23)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b14-13+
InChIKeyAURPDQKLMLTJSZ-BUHFOSPRSA-N
MW364.87 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate (PubChem CID 110312073) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
PubChem CID110312073
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Nametert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25ClN2O3/c1-14(13-15-5-7-16(20)8-6-15)17(23)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b14-13+
InChIKeyAURPDQKLMLTJSZ-BUHFOSPRSA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
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tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
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CID 142156796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate (CID 110312073) is tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate is C/C(=C\c1ccc(Cl)cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is AURPDQKLMLTJSZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-14(13-15-5-7-16(20)8-6-15)17(23)21-9-11-22(12-10-21)18(24)25-19(2,3)4/h5-8,13H,9-12H2,1-4H3/b14-13+.
What are the key properties of tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 364.87 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110312073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).