tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate

C17H24BrFN2O2 — CID 107092311

IUPACtert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-7-6-12(10-21)15(20)8-11-4-5-13(18)9-14(11)19/h4-5,9,12,15H,6-8,10,20H2,1-3H3
InChIKeyVIWTXEBKPVWQJE-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107092311) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID107092311
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nametert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-7-6-12(10-21)15(20)8-11-4-5-13(18)9-14(11)19/h4-5,9,12,15H,6-8,10,20H2,1-3H3
InChIKeyVIWTXEBKPVWQJE-UHFFFAOYSA-N
XLogP3.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US11078186, Example 4
CID 134498594
US11078186, Example 1
CID 134498612
Tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
CID 156636338
Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
rac-tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 125453443
tert-butyl N-{1-[2-(3-bromophenyl)ethyl]piperidin-4-yl}carbamate
CID 136532049
Tert-butyl 3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 137703422
tert-butyl N-[2-amino-2-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 165795077
tert-butyl N-[(2R)-1-amino-3-(4-bromophenyl)propan-2-yl]carbamate
CID 178200144
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
(s)-Tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57899258
tert-Butyl (2-(4-bromophenyl)cyclopropyl)carbamate
CID 59458338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate (CID 107092311) is tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(N)Cc2ccc(Br)cc2F)C1.
What is the InChIKey of tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is VIWTXEBKPVWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-7-6-12(10-21)15(20)8-11-4-5-13(18)9-14(11)19/h4-5,9,12,15H,6-8,10,20H2,1-3H3.
What are the key properties of tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-amino-2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).