(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate

C12H21NO4 — CID 113369243

IUPAC(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate
SMILESCC1CC(OC(=O)C2COCC2N)CC(C)O1
InChIInChI=1S/C12H21NO4/c1-7-3-9(4-8(2)16-7)17-12(14)10-5-15-6-11(10)13/h7-11H,3-6,13H2,1-2H3
InChIKeyRKVIUFKRNQQNRH-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.46
Rot. Bonds2

About (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate

(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate (PubChem CID 113369243) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate
PubChem CID113369243
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate
SMILESCC1CC(OC(=O)C2COCC2N)CC(C)O1
InChIInChI=1S/C12H21NO4/c1-7-3-9(4-8(2)16-7)17-12(14)10-5-15-6-11(10)13/h7-11H,3-6,13H2,1-2H3
InChIKeyRKVIUFKRNQQNRH-UHFFFAOYSA-N
XLogP0.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylcyclohexyl) 4-aminooxolane-3-carboxylate
CID 66239919
trans-oxetan-3-yl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 130734937
tert-butyl 4-aminooxolane-3-carboxylate
CID 66239321
2-methylpropyl 4-aminooxolane-3-carboxylate
CID 66239922
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-aminooxolane-3-carboxylate
CID 104563231
2-cyclopropylethyl 4-aminooxolane-3-carboxylate
CID 106202631
pentan-2-yl 4-aminooxolane-3-carboxylate
CID 102982710
(2,6-dimethyloxan-4-yl) (2R)-2-aminopentanoate
CID 107565799
cycloheptylmethyl 4-aminooxolane-3-carboxylate
CID 114248590
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl carbamate
CID 175218198
(2,6-dimethyloxan-4-yl) 4-ethylpiperidine-2-carboxylate
CID 114430100
4-amino-N-(2-ethoxyethyl)oxolane-3-carboxamide
CID 66239012

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
The IUPAC name of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate (CID 113369243) is (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate.
What is the SMILES notation for (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
The canonical SMILES for (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate is CC1CC(OC(=O)C2COCC2N)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
The InChIKey is RKVIUFKRNQQNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7-3-9(4-8(2)16-7)17-12(14)10-5-15-6-11(10)13/h7-11H,3-6,13H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate?
(2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl) 4-aminooxolane-3-carboxylate is sourced from PubChem (CID 113369243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).