methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate

C17H19F2N3O4 — CID 166233917

IUPACmethyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1NC(=O)N(c2cc(F)c(N3CCCC3)c(F)c2)C1=O
InChIInChI=1S/C17H19F2N3O4/c1-26-14(23)5-4-13-16(24)22(17(25)20-13)10-8-11(18)15(12(19)9-10)21-6-2-3-7-21/h8-9,13H,2-7H2,1H3,(H,20,25)/t13-/m1/s1
InChIKeyYYQBJWUWFVENOQ-CYBMUJFWSA-N
MW367.35 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate

methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 166233917) has the molecular formula C17H19F2N3O4 and a molecular weight of 367.35 g/mol. Its IUPAC name is methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID166233917
Molecular FormulaC17H19F2N3O4
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Namemethyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1NC(=O)N(c2cc(F)c(N3CCCC3)c(F)c2)C1=O
InChIInChI=1S/C17H19F2N3O4/c1-26-14(23)5-4-13-16(24)22(17(25)20-13)10-8-11(18)15(12(19)9-10)21-6-2-3-7-21/h8-9,13H,2-7H2,1H3,(H,20,25)/t13-/m1/s1
InChIKeyYYQBJWUWFVENOQ-CYBMUJFWSA-N
XLogP1.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate (CID 166233917) is methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate is COC(=O)CC[C@H]1NC(=O)N(c2cc(F)c(N3CCCC3)c(F)c2)C1=O.
What is the InChIKey of methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is YYQBJWUWFVENOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19F2N3O4/c1-26-14(23)5-4-13-16(24)22(17(25)20-13)10-8-11(18)15(12(19)9-10)21-6-2-3-7-21/h8-9,13H,2-7H2,1H3,(H,20,25)/t13-/m1/s1.
What are the key properties of methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate?
methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 367.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-1-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 166233917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).