3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one

C12H21NO2 — CID 13189917

IUPAC3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one
SMILESC[C@@H]1CCC[C@H](C)C1NC1CCOC1=O
InChIInChI=1S/C12H21NO2/c1-8-4-3-5-9(2)11(8)13-10-6-7-15-12(10)14/h8-11,13H,3-7H2,1-2H3/t8-,9+,10?,11?
InChIKeyHSJLXYVATCJPDU-IXBNRNDTSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds2

About 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one

3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one (PubChem CID 13189917) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one.

Molecular Properties

Compound Name3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one
PubChem CID13189917
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one
SMILESC[C@@H]1CCC[C@H](C)C1NC1CCOC1=O
InChIInChI=1S/C12H21NO2/c1-8-4-3-5-9(2)11(8)13-10-6-7-15-12(10)14/h8-11,13H,3-7H2,1-2H3/t8-,9+,10?,11?
InChIKeyHSJLXYVATCJPDU-IXBNRNDTSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one?
The IUPAC name of 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one (CID 13189917) is 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one.
What is the SMILES notation for 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one?
The canonical SMILES for 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one is C[C@@H]1CCC[C@H](C)C1NC1CCOC1=O.
What is the InChIKey of 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one?
The InChIKey is HSJLXYVATCJPDU-IXBNRNDTSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-4-3-5-9(2)11(8)13-10-6-7-15-12(10)14/h8-11,13H,3-7H2,1-2H3/t8-,9+,10?,11?.
What are the key properties of 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one?
3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one has a molecular weight of 211.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]oxolan-2-one is sourced from PubChem (CID 13189917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).