1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate

C19H26FNO4 — CID 69248756

IUPAC1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C19H26FNO4/c1-6-24-17(22)15-9-10-21(18(23)25-19(3,4)5)16(15)14-8-7-13(20)11-12(14)2/h7-8,11,15-16H,6,9-10H2,1-5H3/t15-,16+/m0/s1
InChIKeyXERFSAWVBXUAOP-JKSUJKDBSA-N
MW351.42 g/mol
LogP4.00
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 69248756) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID69248756
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1C
InChIInChI=1S/C19H26FNO4/c1-6-24-17(22)15-9-10-21(18(23)25-19(3,4)5)16(15)14-8-7-13(20)11-12(14)2/h7-8,11,15-16H,6,9-10H2,1-5H3/t15-,16+/m0/s1
InChIKeyXERFSAWVBXUAOP-JKSUJKDBSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate 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 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate (CID 69248756) is 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ccc(F)cc1C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is XERFSAWVBXUAOP-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-6-24-17(22)15-9-10-21(18(23)25-19(3,4)5)16(15)14-8-7-13(20)11-12(14)2/h7-8,11,15-16H,6,9-10H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 351.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (2S,3S)-2-(4-fluoro-2-methylphenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 69248756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).