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

C17H24BrFN2O2 — CID 165393528

IUPACtert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-9-5-8-13(20)14(21)10-11-6-4-7-12(18)15(11)19/h4,6-7,13-14H,5,8-10,20H2,1-3H3
InChIKeyDZQYNURRSJTDFC-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.86
Rot. Bonds2

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

tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 165393528) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID165393528
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nametert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-9-5-8-13(20)14(21)10-11-6-4-7-12(18)15(11)19/h4,6-7,13-14H,5,8-10,20H2,1-3H3
InChIKeyDZQYNURRSJTDFC-UHFFFAOYSA-N
XLogP3.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
CID 165393577
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
CID 177365974
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
tert-butyl 3-amino-2-(fluoromethyl)piperidine-1-carboxylate
CID 155895330
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036804
tert-butyl 6-[(3-bromo-2-fluorophenyl)methyl]-7-(1-fluoroethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169036490
tert-butyl (2S,3R)-3-amino-2-[2-(dimethylamino)ethyl]piperidine-1-carboxylate
CID 82379100
tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
CID 97159702
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate (CID 165393528) is tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N)C1Cc1cccc(Br)c1F.
What is the InChIKey of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is DZQYNURRSJTDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-9-5-8-13(20)14(21)10-11-6-4-7-12(18)15(11)19/h4,6-7,13-14H,5,8-10,20H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 3.86, 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]piperidine-1-carboxylate is sourced from PubChem (CID 165393528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).