1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate

C17H22FNO4 — CID 58894340

IUPAC1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-9-13(14(10-19)15(20)22-4)11-5-7-12(18)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyJTPXLVZJCBDFHB-KBPBESRZSA-N
MW323.36 g/mol
LogP2.95
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate (PubChem CID 58894340) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate
PubChem CID58894340
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-9-13(14(10-19)15(20)22-4)11-5-7-12(18)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyJTPXLVZJCBDFHB-KBPBESRZSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate (CID 58894340) is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate?
The InChIKey is JTPXLVZJCBDFHB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-9-13(14(10-19)15(20)22-4)11-5-7-12(18)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.95, 2 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-methyl (3R,4R)-4-(4-fluorophenyl)pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 58894340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).