tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate

C11H19F3N2O3 — CID 15023848

IUPACtert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(OCC(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)19-9(17)16-4-7(15)8(5-16)18-6-11(12,13)14/h7-8H,4-6,15H2,1-3H3
InChIKeyABYOSSWYVSELNQ-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate

tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 15023848) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID15023848
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Nametert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)C(OCC(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)19-9(17)16-4-7(15)8(5-16)18-6-11(12,13)14/h7-8H,4-6,15H2,1-3H3
InChIKeyABYOSSWYVSELNQ-UHFFFAOYSA-N
XLogP1.51
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-tert-butyl (3R,4S)-3-amino-4-methoxypyrrolidine-1-carboxylate
CID 11820622
rac-tert-butyl N-[(3R,4S)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069970
rac-tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069971
rel-1,1-Dimethylethyl (3R,4R)-3-amino-4-methoxy-1-pyrrolidinecarboxylate
CID 16227912
tert-butyl (3S)-3-((2,2-difluoroethyl)amino)pyrrolidine-1-carboxylate
CID 57878698
Tert-butyl 3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 66563850
Tert-butyl 5-(aminomethyl)-2-(trifluoromethyl)morpholine-4-carboxylate
CID 155973732
tert-butyl (3S)-3-(3-aminopropoxy)pyrrolidine-1-carboxylate
CID 170914007
tert-butyl (3R)-3-(3-aminopropoxy)pyrrolidine-1-carboxylate
CID 177787502
trans-3-(Boc-amino)-4-methoxypyrrolidine
CID 10889311
tert-butyl N-(pyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
CID 57109587
1-N-Boc-(3S)-3-[(3,3,3-trifluoropropyl)amino]pyrrolidine
CID 57878691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (CID 15023848) is tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)C(OCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is ABYOSSWYVSELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)19-9(17)16-4-7(15)8(5-16)18-6-11(12,13)14/h7-8H,4-6,15H2,1-3H3.
What are the key properties of tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 284.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15023848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).