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

C18H20FNO3 — CID 126734008

IUPACmethyl (3R)-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/t16?,18-/m1/s1
InChIKeyPCYUGRPTNPZLQZ-UHUGOGIASA-N
MW317.36 g/mol
LogP2.76
Rot. Bonds6

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

methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate (PubChem CID 126734008) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate
PubChem CID126734008
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl (3R)-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/t16?,18-/m1/s1
InChIKeyPCYUGRPTNPZLQZ-UHUGOGIASA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
The IUPAC name of methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate (CID 126734008) is methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate is COC(=O)C(OCc1ccccc1)[C@](C)(N)c1ccccc1F.
What is the InChIKey of methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
The InChIKey is PCYUGRPTNPZLQZ-UHUGOGIASA-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/t16?,18-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate?
methyl (3R)-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 (3R)-3-amino-3-(2-fluorophenyl)-2-phenylmethoxybutanoate is sourced from PubChem (CID 126734008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).