tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate

C18H24FNO2 — CID 134853386

IUPACtert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C=C(F)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24FNO2/c1-13-7-9-14(10-8-13)12-15(19)16-6-5-11-20(16)17(21)22-18(2,3)4/h7-10,12,16H,5-6,11H2,1-4H3
InChIKeyBQCXEBQUQZGUIM-UHFFFAOYSA-N
MW305.39 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 134853386) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID134853386
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Nametert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C=C(F)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24FNO2/c1-13-7-9-14(10-8-13)12-15(19)16-6-5-11-20(16)17(21)22-18(2,3)4/h7-10,12,16H,5-6,11H2,1-4H3
InChIKeyBQCXEBQUQZGUIM-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
Tert-butyl 3-(4-(trifluoromethyl)benzyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 46210375
Tert-butyl 4,4-dimethyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 46904867
Tert-butyl 4,4-dimethyl-2-(2-(trifluoromethyl)benzyl)pyrrolidine-1-carboxylate
CID 53383673
Ethyl 3-[2-(2-fluorophenyl)ethynyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 73025898
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
tert-butyl 4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686444
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate (CID 134853386) is tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate is Cc1ccc(C=C(F)C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is BQCXEBQUQZGUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-13-7-9-14(10-8-13)12-15(19)16-6-5-11-20(16)17(21)22-18(2,3)4/h7-10,12,16H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 305.39 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134853386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).