1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate

C17H22FNO5 — CID 163184926

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyONTMMXZDUMVHJH-KGLIPLIRSA-N
MW339.36 g/mol
LogP2.76
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 163184926) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID163184926
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO5/c1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyONTMMXZDUMVHJH-KGLIPLIRSA-N
XLogP2.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate (CID 163184926) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccc(F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ONTMMXZDUMVHJH-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-17(2,3)24-16(21)19-10-13(9-14(19)15(20)22-4)23-12-7-5-11(18)6-8-12/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 339.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163184926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).