tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate

C20H26ClNO4 — CID 10547775

IUPACtert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate
SMILESC/C(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO4/c1-13(17(23)14-5-7-16(21)8-6-14)18(24)15-9-11-22(12-10-15)19(25)26-20(2,3)4/h5-8,15,23H,9-12H2,1-4H3/b17-13-
InChIKeyPQPKDQUMDUNZND-LGMDPLHJSA-N
MW379.88 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate (PubChem CID 10547775) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate
PubChem CID10547775
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Nametert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate
SMILESC/C(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO4/c1-13(17(23)14-5-7-16(21)8-6-14)18(24)15-9-11-22(12-10-15)19(25)26-20(2,3)4/h5-8,15,23H,9-12H2,1-4H3/b17-13-
InChIKeyPQPKDQUMDUNZND-LGMDPLHJSA-N
XLogP4.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate (CID 10547775) is tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate is C/C(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1)=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate?
The InChIKey is PQPKDQUMDUNZND-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-13(17(23)14-5-7-16(21)8-6-14)18(24)15-9-11-22(12-10-15)19(25)26-20(2,3)4/h5-8,15,23H,9-12H2,1-4H3/b17-13-.
What are the key properties of tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate has a molecular weight of 379.88 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxy-2-methylprop-2-enoyl]piperidine-1-carboxylate is sourced from PubChem (CID 10547775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).