2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

C19H26FNO5 — CID 142420618

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26FNO5/c1-18(2,3)26-17(23)21-12-19(20,13-24-4)10-15(21)16(22)25-11-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,19-/m0/s1
InChIKeyVWPBSMCDEGZIMN-KXBFYZLASA-N
MW367.42 g/mol
LogP3.09
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 142420618) has the molecular formula C19H26FNO5 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID142420618
Molecular FormulaC19H26FNO5
Molecular Weight367.42 g/mol
Exact Mass367.18
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26FNO5/c1-18(2,3)26-17(23)21-12-19(20,13-24-4)10-15(21)16(22)25-11-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,19-/m0/s1
InChIKeyVWPBSMCDEGZIMN-KXBFYZLASA-N
XLogP3.09
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 142420618) is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is COC[C@]1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is VWPBSMCDEGZIMN-KXBFYZLASA-N. The full InChI is InChI=1S/C19H26FNO5/c1-18(2,3)26-17(23)21-12-19(20,13-24-4)10-15(21)16(22)25-11-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,19-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-fluoro-4-(methoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142420618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).