tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate

C12H20ClNO3 — CID 168869330

IUPACtert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)C(Cl)C1
InChIInChI=1S/C12H20ClNO3/c1-8(15)9-5-6-14(10(13)7-9)11(16)17-12(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeyTVMZYQGYTFDMTP-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate

tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate (PubChem CID 168869330) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate
PubChem CID168869330
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Nametert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate
SMILESCC(=O)C1CCN(C(=O)OC(C)(C)C)C(Cl)C1
InChIInChI=1S/C12H20ClNO3/c1-8(15)9-5-6-14(10(13)7-9)11(16)17-12(2,3)4/h9-10H,5-7H2,1-4H3
InChIKeyTVMZYQGYTFDMTP-UHFFFAOYSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate (CID 168869330) is tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate is CC(=O)C1CCN(C(=O)OC(C)(C)C)C(Cl)C1.
What is the InChIKey of tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate?
The InChIKey is TVMZYQGYTFDMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-8(15)9-5-6-14(10(13)7-9)11(16)17-12(2,3)4/h9-10H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate?
tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-2-chloropiperidine-1-carboxylate is sourced from PubChem (CID 168869330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).