ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

C19H25F3N2O5 — CID 118191640

IUPACethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)C[C@H]1CNc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C19H25F3N2O5/c1-5-27-16(25)11(2)8-13-10-23-14-9-12(6-7-15(14)28-13)24-17(26)29-18(3,4)19(20,21)22/h6-7,9,11,13,23H,5,8,10H2,1-4H3,(H,24,26)/t11-,13+/m1/s1
InChIKeyFVJSCWYGFNFBQH-YPMHNXCESA-N
MW418.41 g/mol
LogP4.34
Rot. Bonds6

About ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (PubChem CID 118191640) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
PubChem CID118191640
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Nameethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCCOC(=O)[C@H](C)C[C@H]1CNc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C19H25F3N2O5/c1-5-27-16(25)11(2)8-13-10-23-14-9-12(6-7-15(14)28-13)24-17(26)29-18(3,4)19(20,21)22/h6-7,9,11,13,23H,5,8,10H2,1-4H3,(H,24,26)/t11-,13+/m1/s1
InChIKeyFVJSCWYGFNFBQH-YPMHNXCESA-N
XLogP4.34
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The IUPAC name of ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (CID 118191640) is ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is CCOC(=O)[C@H](C)C[C@H]1CNc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The InChIKey is FVJSCWYGFNFBQH-YPMHNXCESA-N. The full InChI is InChI=1S/C19H25F3N2O5/c1-5-27-16(25)11(2)8-13-10-23-14-9-12(6-7-15(14)28-13)24-17(26)29-18(3,4)19(20,21)22/h6-7,9,11,13,23H,5,8,10H2,1-4H3,(H,24,26)/t11-,13+/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 418.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 118191640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).