1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate

C19H26FNO4 — CID 171342003

IUPAC1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc(CCCF)cc1
InChIInChI=1S/C19H26FNO4/c1-19(2,3)25-18(23)21-13-5-7-16(21)17(22)24-15-10-8-14(9-11-15)6-4-12-20/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyWEXUCXWXMUNZOD-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.89
Rot. Bonds5

About 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 171342003) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate
PubChem CID171342003
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc(CCCF)cc1
InChIInChI=1S/C19H26FNO4/c1-19(2,3)25-18(23)21-13-5-7-16(21)17(22)24-15-10-8-14(9-11-15)6-4-12-20/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyWEXUCXWXMUNZOD-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate (CID 171342003) is 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Oc1ccc(CCCF)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is WEXUCXWXMUNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-19(2,3)25-18(23)21-13-5-7-16(21)17(22)24-15-10-8-14(9-11-15)6-4-12-20/h8-11,16H,4-7,12-13H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 351.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[4-(3-fluoropropyl)phenyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 171342003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).