methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate

C18H20FNO3 — CID 146342845

IUPACmethyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate
SMILESCOC(=O)C(OCc1ccccc1)C(C)(N)c1ccccc1F
InChIInChI=1S/C18H20FNO3/c1-18(20,14-10-6-7-11-15(14)19)16(17(21)22-2)23-12-13-8-4-3-5-9-13/h3-11,16H,12,20H2,1-2H3
InChIKeyPCYUGRPTNPZLQZ-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.76
Rot. Bonds6

About methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate

methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate (PubChem CID 146342845) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate
PubChem CID146342845
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate
SMILESCOC(=O)C(OCc1ccccc1)C(C)(N)c1ccccc1F
InChIInChI=1S/C18H20FNO3/c1-18(20,14-10-6-7-11-15(14)19)16(17(21)22-2)23-12-13-8-4-3-5-9-13/h3-11,16H,12,20H2,1-2H3
InChIKeyPCYUGRPTNPZLQZ-UHFFFAOYSA-N
XLogP2.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate 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 methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
The IUPAC name of methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate (CID 146342845) is methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate.
What is the SMILES notation for methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
The canonical SMILES for methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate is COC(=O)C(OCc1ccccc1)C(C)(N)c1ccccc1F.
What is the InChIKey of methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
The InChIKey is PCYUGRPTNPZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-18(20,14-10-6-7-11-15(14)19)16(17(21)22-2)23-12-13-8-4-3-5-9-13/h3-11,16H,12,20H2,1-2H3.
What are the key properties of methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate has a molecular weight of 317.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate is sourced from PubChem (CID 146342845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).