methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate

C13H23F2NO2 — CID 86637107

IUPACmethyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate
SMILESC=CCCCC(F)(F)CN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C13H23F2NO2/c1-5-6-7-8-13(14,15)9-16-11(10(2)3)12(17)18-4/h5,10-11,16H,1,6-9H2,2-4H3/t11-/m0/s1
InChIKeyVNKPOGONSZDHDE-NSHDSACASA-N
MW263.33 g/mol
LogP2.77
Rot. Bonds9

About methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate

methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate (PubChem CID 86637107) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate
PubChem CID86637107
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Namemethyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate
SMILESC=CCCCC(F)(F)CN[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C13H23F2NO2/c1-5-6-7-8-13(14,15)9-16-11(10(2)3)12(17)18-4/h5,10-11,16H,1,6-9H2,2-4H3/t11-/m0/s1
InChIKeyVNKPOGONSZDHDE-NSHDSACASA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate 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 (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate (CID 86637107) is methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate is C=CCCCC(F)(F)CN[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate?
The InChIKey is VNKPOGONSZDHDE-NSHDSACASA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-5-6-7-8-13(14,15)9-16-11(10(2)3)12(17)18-4/h5,10-11,16H,1,6-9H2,2-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate?
methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate has a molecular weight of 263.33 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoate is sourced from PubChem (CID 86637107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).