methyl (4R)-4-amino-2,2-difluorohex-5-enoate

C7H11F2NO2 — CID 146622287

IUPACmethyl (4R)-4-amino-2,2-difluorohex-5-enoate
SMILESC=C[C@H](N)CC(F)(F)C(=O)OC
InChIInChI=1S/C7H11F2NO2/c1-3-5(10)4-7(8,9)6(11)12-2/h3,5H,1,4,10H2,2H3/t5-/m0/s1
InChIKeyOILDCVLTAQYQGE-YFKPBYRVSA-N
MW179.17 g/mol
LogP0.70
Rot. Bonds4

About methyl (4R)-4-amino-2,2-difluorohex-5-enoate

methyl (4R)-4-amino-2,2-difluorohex-5-enoate (PubChem CID 146622287) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl (4R)-4-amino-2,2-difluorohex-5-enoate.

Molecular Properties

Compound Namemethyl (4R)-4-amino-2,2-difluorohex-5-enoate
PubChem CID146622287
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Namemethyl (4R)-4-amino-2,2-difluorohex-5-enoate
SMILESC=C[C@H](N)CC(F)(F)C(=O)OC
InChIInChI=1S/C7H11F2NO2/c1-3-5(10)4-7(8,9)6(11)12-2/h3,5H,1,4,10H2,2H3/t5-/m0/s1
InChIKeyOILDCVLTAQYQGE-YFKPBYRVSA-N
XLogP0.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
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6,6,6-trifluorohex-1-en-3-amine
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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-amino-2,2-difluorohex-5-enoate?
The IUPAC name of methyl (4R)-4-amino-2,2-difluorohex-5-enoate (CID 146622287) is methyl (4R)-4-amino-2,2-difluorohex-5-enoate.
What is the SMILES notation for methyl (4R)-4-amino-2,2-difluorohex-5-enoate?
The canonical SMILES for methyl (4R)-4-amino-2,2-difluorohex-5-enoate is C=C[C@H](N)CC(F)(F)C(=O)OC.
What is the InChIKey of methyl (4R)-4-amino-2,2-difluorohex-5-enoate?
The InChIKey is OILDCVLTAQYQGE-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-3-5(10)4-7(8,9)6(11)12-2/h3,5H,1,4,10H2,2H3/t5-/m0/s1.
What are the key properties of methyl (4R)-4-amino-2,2-difluorohex-5-enoate?
methyl (4R)-4-amino-2,2-difluorohex-5-enoate has a molecular weight of 179.17 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-amino-2,2-difluorohex-5-enoate is sourced from PubChem (CID 146622287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).