1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate

C20H14F5NO5 — CID 134872254

IUPAC1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H14F5NO5/c21-13-12(14(22)16(24)17(25)15(13)23)19(28)31-18(27)11-7-4-8-26(11)20(29)30-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1
InChIKeyZTLCICVRCBWLFO-NSHDSACASA-N
MW443.32 g/mol
LogP3.87
Rot. Bonds4

About 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 134872254) has the molecular formula C20H14F5NO5 and a molecular weight of 443.32 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID134872254
Molecular FormulaC20H14F5NO5
Molecular Weight443.32 g/mol
Exact Mass443.08
IUPAC Name1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H14F5NO5/c21-13-12(14(22)16(24)17(25)15(13)23)19(28)31-18(27)11-7-4-8-26(11)20(29)30-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1
InChIKeyZTLCICVRCBWLFO-NSHDSACASA-N
XLogP3.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 134872254) is 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate is O=C(OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZTLCICVRCBWLFO-NSHDSACASA-N. The full InChI is InChI=1S/C20H14F5NO5/c21-13-12(14(22)16(24)17(25)15(13)23)19(28)31-18(27)11-7-4-8-26(11)20(29)30-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 443.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134872254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).