1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone

C12H21NO5 — CID 134858005

IUPAC1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone
SMILESCO[C@H]1CCON(C(C)=O)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H21NO5/c1-8(14)13-11(9(15-4)5-6-17-13)10-7-16-12(2,3)18-10/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyKPFVJCCMYJJADL-GARJFASQSA-N
MW259.30 g/mol
LogP0.71
Rot. Bonds2

About 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone

1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone (PubChem CID 134858005) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone
PubChem CID134858005
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone
SMILESCO[C@H]1CCON(C(C)=O)[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H21NO5/c1-8(14)13-11(9(15-4)5-6-17-13)10-7-16-12(2,3)18-10/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyKPFVJCCMYJJADL-GARJFASQSA-N
XLogP0.71
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone (CID 134858005) is 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone is CO[C@H]1CCON(C(C)=O)[C@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone?
The InChIKey is KPFVJCCMYJJADL-GARJFASQSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8(14)13-11(9(15-4)5-6-17-13)10-7-16-12(2,3)18-10/h9-11H,5-7H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone?
1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone has a molecular weight of 259.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone is sourced from PubChem (CID 134858005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).