tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate

C17H21BrFNO3 — CID 107091938

IUPACtert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C17H21BrFNO3/c1-17(2,3)23-16(22)20-7-6-11(10-20)15(21)9-12-8-13(19)4-5-14(12)18/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyKMINQQGENYCGGO-UHFFFAOYSA-N
MW386.26 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 107091938) has the molecular formula C17H21BrFNO3 and a molecular weight of 386.26 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
PubChem CID107091938
Molecular FormulaC17H21BrFNO3
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Nametert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C17H21BrFNO3/c1-17(2,3)23-16(22)20-7-6-11(10-20)15(21)9-12-8-13(19)4-5-14(12)18/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyKMINQQGENYCGGO-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl 3-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 107092308
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl N-[(3R)-1-[2-(2-bromo-5-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515846
(3S)-1-N-[(2-bromo-5-fluorophenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94650729
tert-butyl 4-[4-(4-fluorophenyl)-3-oxobutanoyl]piperidine-1-carboxylate
CID 69448029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate (CID 107091938) is tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Cc2cc(F)ccc2Br)C1.
What is the InChIKey of tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is KMINQQGENYCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO3/c1-17(2,3)23-16(22)20-7-6-11(10-20)15(21)9-12-8-13(19)4-5-14(12)18/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 386.26 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107091938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).