propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate

C21H29FN4O2 — CID 175021243

IUPACpropan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate
SMILESCC(C)OC(=O)C(N)(CC(C)(C)C)c1ccc(-c2cn(C3CC3)nn2)cc1F
InChIInChI=1S/C21H29FN4O2/c1-13(2)28-19(27)21(23,12-20(3,4)5)16-9-6-14(10-17(16)22)18-11-26(25-24-18)15-7-8-15/h6,9-11,13,15H,7-8,12,23H2,1-5H3
InChIKeyPESPWIFRPRREBD-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.96
Rot. Bonds6

About propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate

propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate (PubChem CID 175021243) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate
PubChem CID175021243
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Namepropan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate
SMILESCC(C)OC(=O)C(N)(CC(C)(C)C)c1ccc(-c2cn(C3CC3)nn2)cc1F
InChIInChI=1S/C21H29FN4O2/c1-13(2)28-19(27)21(23,12-20(3,4)5)16-9-6-14(10-17(16)22)18-11-26(25-24-18)15-7-8-15/h6,9-11,13,15H,7-8,12,23H2,1-5H3
InChIKeyPESPWIFRPRREBD-UHFFFAOYSA-N
XLogP3.96
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate?
The IUPAC name of propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate (CID 175021243) is propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate.
What is the SMILES notation for propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate?
The canonical SMILES for propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate is CC(C)OC(=O)C(N)(CC(C)(C)C)c1ccc(-c2cn(C3CC3)nn2)cc1F.
What is the InChIKey of propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate?
The InChIKey is PESPWIFRPRREBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-13(2)28-19(27)21(23,12-20(3,4)5)16-9-6-14(10-17(16)22)18-11-26(25-24-18)15-7-8-15/h6,9-11,13,15H,7-8,12,23H2,1-5H3.
What are the key properties of propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate?
propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate has a molecular weight of 388.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-2-[4-(1-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 175021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).