tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one

C20H35NO4 — CID 158199472

IUPACtert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H](C)C1.C[C@@H]1CC(=O)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3.C8H14O/c1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5;1-6-3-7(2)5-8(9)4-6/h8-9H,6-7H2,1-5H3;6-7H,3-5H2,1-2H3/t8-,9-;6-,7-/m10/s1
InChIKeyGATFPVMHDLEZTK-UOCIZLJRSA-N
MW353.50 g/mol
LogP4.38
Rot. Bonds

About tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one

tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one (PubChem CID 158199472) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
PubChem CID158199472
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nametert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H](C)C1.C[C@@H]1CC(=O)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3.C8H14O/c1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5;1-6-3-7(2)5-8(9)4-6/h8-9H,6-7H2,1-5H3;6-7H,3-5H2,1-2H3/t8-,9-;6-,7-/m10/s1
InChIKeyGATFPVMHDLEZTK-UOCIZLJRSA-N
XLogP4.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one?
The IUPAC name of tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one (CID 158199472) is tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one is C[C@@H]1CC(=O)C[C@@H](C)C1.C[C@@H]1CC(=O)C[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one?
The InChIKey is GATFPVMHDLEZTK-UOCIZLJRSA-N. The full InChI is InChI=1S/C12H21NO3.C8H14O/c1-8-6-10(14)7-9(2)13(8)11(15)16-12(3,4)5;1-6-3-7(2)5-8(9)4-6/h8-9H,6-7H2,1-5H3;6-7H,3-5H2,1-2H3/t8-,9-;6-,7-/m10/s1.
What are the key properties of tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one?
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one has a molecular weight of 353.50 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 158199472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).