methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

C18H21F3N2O5 — CID 16759672

IUPACmethyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C18H21F3N2O5/c1-4-28-13(24)9-23-10(2)14(16(25)27-3)15(22-17(23)26)11-6-5-7-12(8-11)18(19,20)21/h5-8,10,14-15H,4,9H2,1-3H3,(H,22,26)/t10-,14+,15+/m1/s1
InChIKeyQRFFYONYUZVCQC-ONERCXAPSA-N
MW402.37 g/mol
LogP2.51
Rot. Bonds5

About methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 16759672) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID16759672
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Namemethyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C18H21F3N2O5/c1-4-28-13(24)9-23-10(2)14(16(25)27-3)15(22-17(23)26)11-6-5-7-12(8-11)18(19,20)21/h5-8,10,14-15H,4,9H2,1-3H3,(H,22,26)/t10-,14+,15+/m1/s1
InChIKeyQRFFYONYUZVCQC-ONERCXAPSA-N
XLogP2.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 73324817
5-acetyl-1-ethyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324828
5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324818
ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
CID 75132553
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
ethyl 2-[(4S)-3-methyl-6-oxo-4-[3-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 136887213
ethyl (1R,2R,3R)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202571
ethyl (1R,2R,3S)-2-(hydrazinecarbonyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylate
CID 7202573
methyl 6-methyl-2-oxo-4-phenyl-1-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-diazinane-5-carboxylate
CID 73324804
diethyl (3S)-3-[[(4R,5R)-1,3-dimethyl-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidin-2-yl]oxy]hexanedioate
CID 101160718
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 16759672) is methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is QRFFYONYUZVCQC-ONERCXAPSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-4-28-13(24)9-23-10(2)14(16(25)27-3)15(22-17(23)26)11-6-5-7-12(8-11)18(19,20)21/h5-8,10,14-15H,4,9H2,1-3H3,(H,22,26)/t10-,14+,15+/m1/s1.
What are the key properties of methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 16759672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).