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

C16H22BrFN2O2 — CID 137460966

IUPACtert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C1Cc1cccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-7-12(19)13(20)9-10-5-4-6-11(17)14(10)18/h4-6,12-13H,7-9,19H2,1-3H3
InChIKeyIOVHPIVFYMHWBX-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.47
Rot. Bonds2

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

tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 137460966) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID137460966
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Nametert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C1Cc1cccc(Br)c1F
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-7-12(19)13(20)9-10-5-4-6-11(17)14(10)18/h4-6,12-13H,7-9,19H2,1-3H3
InChIKeyIOVHPIVFYMHWBX-UHFFFAOYSA-N
XLogP3.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-(3-bromophenyl)piperazine-1-carboxylate
CID 16740704
rac-tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 57366578
rac-tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 57366586
[2-Amino-2-(3-bromo-phenyl)-ethyl]-carbamic acid tert-butyl ester
CID 71628811
tert-butyl N-(3-amino-3-(3-bromophenyl)propyl)carbamate
CID 117531902
Rel-tert-butyl ((3R,4S)-4-(2-fluorophenyl)pyrrolidin-3-yl)carbamate
CID 57366732
tert-Butyl 2-(3-bromophenyl)piperazine-1-carboxylate
CID 45036903
rac-tert-butyl N-((3R,4S)-4-(2-fluorophenyl)pyrrolidin-3-yl)carbamate
CID 57366592
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-3-(3-bromophenyl)propyl]carbamate
CID 139023996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate (CID 137460966) is tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)C1Cc1cccc(Br)c1F.
What is the InChIKey of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is IOVHPIVFYMHWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-7-12(19)13(20)9-10-5-4-6-11(17)14(10)18/h4-6,12-13H,7-9,19H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 373.27 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137460966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).