ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate

C20H28FNO5 — CID 67176351

IUPACditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@](O)(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28FNO5/c1-18(2,3)26-16(23)15-11-20(25,13-7-9-14(21)10-8-13)12-22(15)17(24)27-19(4,5)6/h7-10,15,25H,11-12H2,1-6H3/t15-,20-/m0/s1
InChIKeyUXQWMSKKDDOPLD-YWZLYKJASA-N
MW381.44 g/mol
LogP3.36
Rot. Bonds2

About ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 67176351) has the molecular formula C20H28FNO5 and a molecular weight of 381.44 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID67176351
Molecular FormulaC20H28FNO5
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Nameditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@](O)(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28FNO5/c1-18(2,3)26-16(23)15-11-20(25,13-7-9-14(21)10-8-13)12-22(15)17(24)27-19(4,5)6/h7-10,15,25H,11-12H2,1-6H3/t15-,20-/m0/s1
InChIKeyUXQWMSKKDDOPLD-YWZLYKJASA-N
XLogP3.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate (CID 67176351) is ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@](O)(c2ccc(F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is UXQWMSKKDDOPLD-YWZLYKJASA-N. The full InChI is InChI=1S/C20H28FNO5/c1-18(2,3)26-16(23)15-11-20(25,13-7-9-14(21)10-8-13)12-22(15)17(24)27-19(4,5)6/h7-10,15,25H,11-12H2,1-6H3/t15-,20-/m0/s1.
What are the key properties of ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 381.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67176351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).