methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate

C16H21NO3 — CID 91369386

IUPACmethyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate
SMILESCOC(=O)C1/C(=N/[C@H](C)c2ccccc2)CCOC1C
InChIInChI=1S/C16H21NO3/c1-11(13-7-5-4-6-8-13)17-14-9-10-20-12(2)15(14)16(18)19-3/h4-8,11-12,15H,9-10H2,1-3H3/b17-14+/t11-,12?,15?/m1/s1
InChIKeyFUXPWAGBLCYJNM-ZMQYKTDRSA-N
MW275.35 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate

methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate (PubChem CID 91369386) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate
PubChem CID91369386
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate
SMILESCOC(=O)C1/C(=N/[C@H](C)c2ccccc2)CCOC1C
InChIInChI=1S/C16H21NO3/c1-11(13-7-5-4-6-8-13)17-14-9-10-20-12(2)15(14)16(18)19-3/h4-8,11-12,15H,9-10H2,1-3H3/b17-14+/t11-,12?,15?/m1/s1
InChIKeyFUXPWAGBLCYJNM-ZMQYKTDRSA-N
XLogP2.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate (CID 91369386) is methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate is COC(=O)C1/C(=N/[C@H](C)c2ccccc2)CCOC1C.
What is the InChIKey of methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate?
The InChIKey is FUXPWAGBLCYJNM-ZMQYKTDRSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(13-7-5-4-6-8-13)17-14-9-10-20-12(2)15(14)16(18)19-3/h4-8,11-12,15H,9-10H2,1-3H3/b17-14+/t11-,12?,15?/m1/s1.
What are the key properties of methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate?
methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate is sourced from PubChem (CID 91369386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).