methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate

C16H17F3N2O5 — CID 167828767

IUPACmethyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1NC(=O)N(c2ccc(OCC(F)(F)F)c(C)c2)C1=O
InChIInChI=1S/C16H17F3N2O5/c1-9-7-10(3-5-12(9)26-8-16(17,18)19)21-14(23)11(20-15(21)24)4-6-13(22)25-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,20,24)/t11-/m1/s1
InChIKeyVBQOYBDUSPKTNX-LLVKDONJSA-N
MW374.32 g/mol
LogP2.31
Rot. Bonds6

About methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate

methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 167828767) has the molecular formula C16H17F3N2O5 and a molecular weight of 374.32 g/mol. Its IUPAC name is methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID167828767
Molecular FormulaC16H17F3N2O5
Molecular Weight374.32 g/mol
Exact Mass374.11
IUPAC Namemethyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1NC(=O)N(c2ccc(OCC(F)(F)F)c(C)c2)C1=O
InChIInChI=1S/C16H17F3N2O5/c1-9-7-10(3-5-12(9)26-8-16(17,18)19)21-14(23)11(20-15(21)24)4-6-13(22)25-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,20,24)/t11-/m1/s1
InChIKeyVBQOYBDUSPKTNX-LLVKDONJSA-N
XLogP2.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 166233884
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CID 164674956
methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 166233917
methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate
CID 126418668
[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl 3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 154860110
N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]morpholine-3-carboxamide;hydrochloride
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1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
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3-amino-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119794829
3-[1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propanamide
CID 167929340
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 95774170
N-(2-amino-2-methylpropyl)-3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
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3-methyl-4-(2,2,2-trifluoroethoxy)aniline
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate (CID 167828767) is methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate is COC(=O)CC[C@H]1NC(=O)N(c2ccc(OCC(F)(F)F)c(C)c2)C1=O.
What is the InChIKey of methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is VBQOYBDUSPKTNX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17F3N2O5/c1-9-7-10(3-5-12(9)26-8-16(17,18)19)21-14(23)11(20-15(21)24)4-6-13(22)25-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,20,24)/t11-/m1/s1.
What are the key properties of methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate?
methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 374.32 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 167828767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).