Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate

C12H21NO3 — CID 155819641

IUPACtert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
SMILESCC1CC(=O)C(N(C1)C(=O)OC(C)(C)C)C
InChIInChI=1S/C12H21NO3/c1-8-6-10(14)9(2)13(7-8)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyMSRCULIGFKZZMR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.90
Rot. Bonds2

About Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate

Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate (PubChem CID 155819641) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
PubChem CID155819641
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
SMILESCC1CC(=O)C(N(C1)C(=O)OC(C)(C)C)C
InChIInChI=1S/C12H21NO3/c1-8-6-10(14)9(2)13(7-8)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyMSRCULIGFKZZMR-UHFFFAOYSA-N
XLogP1.90
TPSA46.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity293

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate?
The IUPAC name of Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate (CID 155819641) is tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate is CC1CC(=O)C(N(C1)C(=O)OC(C)(C)C)C.
What is the InChIKey of Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate?
The InChIKey is MSRCULIGFKZZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-6-10(14)9(2)13(7-8)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate?
Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 155819641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).