methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate

C13H17NO3 — CID 135038294

IUPACmethyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](c2ccccc2)ON1
InChIInChI=1S/C13H17NO3/c1-16-13(15)9-11-7-8-12(17-14-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyDPVNIDOOGITWOQ-VXGBXAGGSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate

methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate (PubChem CID 135038294) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate
PubChem CID135038294
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@H](c2ccccc2)ON1
InChIInChI=1S/C13H17NO3/c1-16-13(15)9-11-7-8-12(17-14-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyDPVNIDOOGITWOQ-VXGBXAGGSA-N
XLogP1.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate (CID 135038294) is methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate is COC(=O)C[C@H]1CC[C@H](c2ccccc2)ON1.
What is the InChIKey of methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate?
The InChIKey is DPVNIDOOGITWOQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(15)9-11-7-8-12(17-14-11)10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate?
methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate has a molecular weight of 235.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-6-phenyloxazinan-3-yl]acetate is sourced from PubChem (CID 135038294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).