3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate

C21H29FO6 — CID 102488380

IUPAC3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(F)(C(=O)OCC)[C@H](c1ccccc1)[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29FO6/c1-7-26-18(24)21(22,19(25)27-8-2)16(15-12-10-9-11-13-15)14(3)17(23)28-20(4,5)6/h9-14,16H,7-8H2,1-6H3/t14-,16-/m0/s1
InChIKeyLFSKPFXNGMUOOU-HOCLYGCPSA-N
MW396.46 g/mol
LogP3.58
Rot. Bonds8

About 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate

3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate (PubChem CID 102488380) has the molecular formula C21H29FO6 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate
PubChem CID102488380
Molecular FormulaC21H29FO6
Molecular Weight396.46 g/mol
Exact Mass396.19
IUPAC Name3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(F)(C(=O)OCC)[C@H](c1ccccc1)[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29FO6/c1-7-26-18(24)21(22,19(25)27-8-2)16(15-12-10-9-11-13-15)14(3)17(23)28-20(4,5)6/h9-14,16H,7-8H2,1-6H3/t14-,16-/m0/s1
InChIKeyLFSKPFXNGMUOOU-HOCLYGCPSA-N
XLogP3.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate 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 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate (CID 102488380) is 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate is CCOC(=O)C(F)(C(=O)OCC)[C@H](c1ccccc1)[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate?
The InChIKey is LFSKPFXNGMUOOU-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H29FO6/c1-7-26-18(24)21(22,19(25)27-8-2)16(15-12-10-9-11-13-15)14(3)17(23)28-20(4,5)6/h9-14,16H,7-8H2,1-6H3/t14-,16-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate?
3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate has a molecular weight of 396.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate is sourced from PubChem (CID 102488380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).