tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate

C20H29FN2O2 — CID 176700526

IUPACtert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
SMILESC=C(C)c1ccc(F)cc1NCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O2/c1-14(2)17-9-8-15(21)13-18(17)22-11-10-16-7-6-12-23(16)19(24)25-20(3,4)5/h8-9,13,16,22H,1,6-7,10-12H2,2-5H3
InChIKeyMNJQQIJTRGPVNK-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 176700526) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
PubChem CID176700526
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
SMILESC=C(C)c1ccc(F)cc1NCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O2/c1-14(2)17-9-8-15(21)13-18(17)22-11-10-16-7-6-12-23(16)19(24)25-20(3,4)5/h8-9,13,16,22H,1,6-7,10-12H2,2-5H3
InChIKeyMNJQQIJTRGPVNK-UHFFFAOYSA-N
XLogP5.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-{[(2-toluidinocarbonyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
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US9828339, Example 20
CID 117852035
3'',4-Difluoro-
CID 117852036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate (CID 176700526) is tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate is C=C(C)c1ccc(F)cc1NCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is MNJQQIJTRGPVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-14(2)17-9-8-15(21)13-18(17)22-11-10-16-7-6-12-23(16)19(24)25-20(3,4)5/h8-9,13,16,22H,1,6-7,10-12H2,2-5H3.
What are the key properties of tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 348.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5-fluoro-2-prop-1-en-2-ylanilino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176700526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).