(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate

C12H21NO3 — CID 70112881

IUPAC(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)N1CCCCC1
InChIInChI=1S/C12H21NO3/c1-10(14)9-12(2,3)16-11(15)13-7-5-4-6-8-13/h4-9H2,1-3H3
InChIKeyMKYALTMKJQSRKI-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.37
Rot. Bonds3

About (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate

(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate (PubChem CID 70112881) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate
PubChem CID70112881
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)N1CCCCC1
InChIInChI=1S/C12H21NO3/c1-10(14)9-12(2,3)16-11(15)13-7-5-4-6-8-13/h4-9H2,1-3H3
InChIKeyMKYALTMKJQSRKI-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
(4-cyclohexyl-2-methylbutan-2-yl) pyrrolidine-1-carboxylate
CID 118031632
2-methylpent-4-en-2-yl pyrrolidine-1-carboxylate
CID 70108201
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
2-cyclohexylpropan-2-yl piperidine-1-carboxylate
CID 59148790
(1-amino-1-fluoroethyl) piperidine-1-carboxylate
CID 156636522
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
2-propan-2-yloxypropan-2-yl piperidine-1-carboxylate
CID 170530123
(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate
CID 156636524
tert-butyl pyrrolidine-1-carboxylate;2H-triazole
CID 162177653
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate?
The IUPAC name of (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate (CID 70112881) is (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate is CC(=O)CC(C)(C)OC(=O)N1CCCCC1.
What is the InChIKey of (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate?
The InChIKey is MKYALTMKJQSRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(14)9-12(2,3)16-11(15)13-7-5-4-6-8-13/h4-9H2,1-3H3.
What are the key properties of (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate?
(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate is sourced from PubChem (CID 70112881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).