2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate

C16H20FN3O2 — CID 177334680

IUPAC2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate
SMILESCC(C)COC(=O)c1c(F)ncn1[C@H](C)c1cccc(N)c1
InChIInChI=1S/C16H20FN3O2/c1-10(2)8-22-16(21)14-15(17)19-9-20(14)11(3)12-5-4-6-13(18)7-12/h4-7,9-11H,8,18H2,1-3H3/t11-/m1/s1
InChIKeyIRYLNKQUIDMXOE-LLVKDONJSA-N
MW305.35 g/mol
LogP3.03
Rot. Bonds5

About 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate

2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate (PubChem CID 177334680) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate
PubChem CID177334680
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate
SMILESCC(C)COC(=O)c1c(F)ncn1[C@H](C)c1cccc(N)c1
InChIInChI=1S/C16H20FN3O2/c1-10(2)8-22-16(21)14-15(17)19-9-20(14)11(3)12-5-4-6-13(18)7-12/h4-7,9-11H,8,18H2,1-3H3/t11-/m1/s1
InChIKeyIRYLNKQUIDMXOE-LLVKDONJSA-N
XLogP3.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-aminobenzoate
CID 15914844
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325679
(1-ethenylcyclohexyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325774
S-(2-methylpent-3-yn-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carbothioate
CID 155325847
2-methylpropyl 2,6-difluorobenzoate
CID 587969
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560
2-methylpropyl 4-aminobenzoate
CID 23616374
1-[1-(3-aminophenyl)ethyl]pyrazole-4-carboxamide
CID 64781432
(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325799

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate (CID 177334680) is 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate is CC(C)COC(=O)c1c(F)ncn1[C@H](C)c1cccc(N)c1.
What is the InChIKey of 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate?
The InChIKey is IRYLNKQUIDMXOE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-10(2)8-22-16(21)14-15(17)19-9-20(14)11(3)12-5-4-6-13(18)7-12/h4-7,9-11H,8,18H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate?
2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(1R)-1-(3-aminophenyl)ethyl]-5-fluoroimidazole-4-carboxylate is sourced from PubChem (CID 177334680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).