methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate

C14H18FNO2 — CID 146167422

IUPACmethyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate
SMILESCOC(=O)[C@@](C)(N)[C@H](C)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-10(14(2,16)13(17)18-3)4-5-11-6-8-12(15)9-7-11/h4-10H,16H2,1-3H3/b5-4+/t10-,14+/m1/s1
InChIKeyAGWHZSDKIYXZMY-IMXYWRDFSA-N
MW251.30 g/mol
LogP2.37
Rot. Bonds4

About methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate

methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate (PubChem CID 146167422) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate
PubChem CID146167422
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate
SMILESCOC(=O)[C@@](C)(N)[C@H](C)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-10(14(2,16)13(17)18-3)4-5-11-6-8-12(15)9-7-11/h4-10H,16H2,1-3H3/b5-4+/t10-,14+/m1/s1
InChIKeyAGWHZSDKIYXZMY-IMXYWRDFSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate?
The IUPAC name of methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate (CID 146167422) is methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate is COC(=O)[C@@](C)(N)[C@H](C)/C=C/c1ccc(F)cc1.
What is the InChIKey of methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate?
The InChIKey is AGWHZSDKIYXZMY-IMXYWRDFSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(14(2,16)13(17)18-3)4-5-11-6-8-12(15)9-7-11/h4-10H,16H2,1-3H3/b5-4+/t10-,14+/m1/s1.
What are the key properties of methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate?
methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate has a molecular weight of 251.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-2-amino-5-(4-fluorophenyl)-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 146167422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).