tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

C17H22FNO3 — CID 103724029

IUPACtert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-4-5-14(19)11-15(20)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyOHLNEUUEJVGCMQ-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 103724029) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID103724029
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-4-5-14(19)11-15(20)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyOHLNEUUEJVGCMQ-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl 2-[2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 86629006
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 103724029) is tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CC(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is OHLNEUUEJVGCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-17(2,3)22-16(21)19-10-4-5-14(19)11-15(20)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103724029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).