tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate

C17H24F2N2O2 — CID 103783496

IUPACtert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H24F2N2O2/c1-11(12-7-13(18)9-14(19)8-12)20-15-5-6-21(10-15)16(22)23-17(2,3)4/h7-9,11,15,20H,5-6,10H2,1-4H3
InChIKeyJTEPZBSMFFWBQO-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 103783496) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID103783496
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H24F2N2O2/c1-11(12-7-13(18)9-14(19)8-12)20-15-5-6-21(10-15)16(22)23-17(2,3)4/h7-9,11,15,20H,5-6,10H2,1-4H3
InChIKeyJTEPZBSMFFWBQO-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]pyrrolidine-1-carboxylate
CID 75471872
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl (3R)-3-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 96516282
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382
tert-butyl 3-[1-(5-fluoro-3-pyridinyl)ethylamino]azetidine-1-carboxylate
CID 103788166
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239371
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 97175478
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate (CID 103783496) is tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate is CC(NC1CCN(C(=O)OC(C)(C)C)C1)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is JTEPZBSMFFWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-11(12-7-13(18)9-14(19)8-12)20-15-5-6-21(10-15)16(22)23-17(2,3)4/h7-9,11,15,20H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.62, 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-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103783496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).