ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

C22H30FNO5 — CID 67009143

IUPACditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCc1cc(F)ccc1C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H30FNO5/c1-13-10-16(23)9-8-14(13)11-15-12-17(19(26)28-21(2,3)4)24(18(15)25)20(27)29-22(5,6)7/h8-10,15,17H,11-12H2,1-7H3/t15-,17+/m1/s1
InChIKeyJAUDDYOZBALGSD-WBVHZDCISA-N
MW407.48 g/mol
LogP4.17
Rot. Bonds3

About ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 67009143) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID67009143
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nameditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCc1cc(F)ccc1C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H30FNO5/c1-13-10-16(23)9-8-14(13)11-15-12-17(19(26)28-21(2,3)4)24(18(15)25)20(27)29-22(5,6)7/h8-10,15,17H,11-12H2,1-7H3/t15-,17+/m1/s1
InChIKeyJAUDDYOZBALGSD-WBVHZDCISA-N
XLogP4.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 67009143) is ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is Cc1cc(F)ccc1C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is JAUDDYOZBALGSD-WBVHZDCISA-N. The full InChI is InChI=1S/C22H30FNO5/c1-13-10-16(23)9-8-14(13)11-15-12-17(19(26)28-21(2,3)4)24(18(15)25)20(27)29-22(5,6)7/h8-10,15,17H,11-12H2,1-7H3/t15-,17+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 407.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-[(4-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67009143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).