tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate

C20H29ClN2O3 — CID 22236545

IUPACtert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate
SMILESCC(=O)NC(C)c1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3/c1-13(22-14(2)24)18-12-16(21)6-7-17(18)15-8-10-23(11-9-15)19(25)26-20(3,4)5/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,24)
InChIKeyOCEBOKNNHXSTSU-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate (PubChem CID 22236545) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate
PubChem CID22236545
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate
SMILESCC(=O)NC(C)c1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29ClN2O3/c1-13(22-14(2)24)18-12-16(21)6-7-17(18)15-8-10-23(11-9-15)19(25)26-20(3,4)5/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,24)
InChIKeyOCEBOKNNHXSTSU-UHFFFAOYSA-N
XLogP4.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate (CID 22236545) is tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate is CC(=O)NC(C)c1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate?
The InChIKey is OCEBOKNNHXSTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-13(22-14(2)24)18-12-16(21)6-7-17(18)15-8-10-23(11-9-15)19(25)26-20(3,4)5/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22236545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).