2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

C18H22F3NO5 — CID 10927235

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](O)(C(F)(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22F3NO5/c1-16(2,3)27-15(24)22-11-17(25,18(19,20)21)9-13(22)14(23)26-10-12-7-5-4-6-8-12/h4-8,13,25H,9-11H2,1-3H3/t13-,17-/m0/s1
InChIKeyKFEJPPKJHFGKEM-GUYCJALGSA-N
MW389.37 g/mol
LogP3.03
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10927235) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10927235
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@](O)(C(F)(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H22F3NO5/c1-16(2,3)27-15(24)22-11-17(25,18(19,20)21)9-13(22)14(23)26-10-12-7-5-4-6-8-12/h4-8,13,25H,9-11H2,1-3H3/t13-,17-/m0/s1
InChIKeyKFEJPPKJHFGKEM-GUYCJALGSA-N
XLogP3.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
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-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (CID 10927235) is 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@](O)(C(F)(F)F)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KFEJPPKJHFGKEM-GUYCJALGSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-16(2,3)27-15(24)22-11-17(25,18(19,20)21)9-13(22)14(23)26-10-12-7-5-4-6-8-12/h4-8,13,25H,9-11H2,1-3H3/t13-,17-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 389.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 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-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10927235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).