3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate

C11H17F2NO4 — CID 118278395

IUPAC3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate
SMILESCOC(=O)[C@@](N)(CC=C(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)11(14,8(15)17-4)6-5-7(12)13/h5H,6,14H2,1-4H3/t11-/m0/s1
InChIKeyHXJQLSBAOOIZIV-NSHDSACASA-N
MW265.26 g/mol
LogP1.37
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate

3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate (PubChem CID 118278395) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate
PubChem CID118278395
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate
SMILESCOC(=O)[C@@](N)(CC=C(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)11(14,8(15)17-4)6-5-7(12)13/h5H,6,14H2,1-4H3/t11-/m0/s1
InChIKeyHXJQLSBAOOIZIV-NSHDSACASA-N
XLogP1.37
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
methyl (2R)-2-amino-2-methyl-3-methylsulfanylpropanoate
CID 45086744
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
CID 139899939
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate (CID 118278395) is 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate is COC(=O)[C@@](N)(CC=C(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate?
The InChIKey is HXJQLSBAOOIZIV-NSHDSACASA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)11(14,8(15)17-4)6-5-7(12)13/h5H,6,14H2,1-4H3/t11-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate?
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate has a molecular weight of 265.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate is sourced from PubChem (CID 118278395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).