tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate

C16H24N2O2 — CID 45074451

IUPACtert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(N)c2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-8-7-13(11-18)9-12-5-4-6-14(17)10-12/h4-6,10,13H,7-9,11,17H2,1-3H3
InChIKeyWWWPCXUXUKYLKA-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 45074451) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID45074451
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(N)c2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-8-7-13(11-18)9-12-5-4-6-14(17)10-12/h4-6,10,13H,7-9,11,17H2,1-3H3
InChIKeyWWWPCXUXUKYLKA-UHFFFAOYSA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (3S)-3-[(3-diphenylphosphanylphenyl)methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 173128746
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl (3S)-3-[(2R)-3-(3-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 169108962
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate (CID 45074451) is tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(N)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is WWWPCXUXUKYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-8-7-13(11-18)9-12-5-4-6-14(17)10-12/h4-6,10,13H,7-9,11,17H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 45074451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).