tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate

C17H24FNO2 — CID 166440331

IUPACtert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
SMILESC[C@@H](/C=C/c1ccccc1F)[C@](C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO2/c1-12(10-11-13-8-6-7-9-14(13)18)17(5,19)15(20)21-16(2,3)4/h6-12H,19H2,1-5H3/b11-10+/t12-,17-/m0/s1
InChIKeyVNDGHUYVUYMSMX-DQPOXKCSSA-N
MW293.38 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate

tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate (PubChem CID 166440331) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
PubChem CID166440331
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nametert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate
SMILESC[C@@H](/C=C/c1ccccc1F)[C@](C)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO2/c1-12(10-11-13-8-6-7-9-14(13)18)17(5,19)15(20)21-16(2,3)4/h6-12H,19H2,1-5H3/b11-10+/t12-,17-/m0/s1
InChIKeyVNDGHUYVUYMSMX-DQPOXKCSSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
The IUPAC name of tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate (CID 166440331) is tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
The canonical SMILES for tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate is C[C@@H](/C=C/c1ccccc1F)[C@](C)(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
The InChIKey is VNDGHUYVUYMSMX-DQPOXKCSSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12(10-11-13-8-6-7-9-14(13)18)17(5,19)15(20)21-16(2,3)4/h6-12H,19H2,1-5H3/b11-10+/t12-,17-/m0/s1.
What are the key properties of tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate?
tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate has a molecular weight of 293.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3S)-2-amino-5-(2-fluorophenyl)-2,3-dimethylpent-4-enoate is sourced from PubChem (CID 166440331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).