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

C11H19F3N2O2 — CID 82379516

IUPACtert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-5-4-7(6-16)8(15)11(12,13)14/h7-8H,4-6,15H2,1-3H3
InChIKeyVXKMYJVUFLYEAW-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.13
Rot. Bonds1

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

tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 82379516) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
PubChem CID82379516
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-5-4-7(6-16)8(15)11(12,13)14/h7-8H,4-6,15H2,1-3H3
InChIKeyVXKMYJVUFLYEAW-UHFFFAOYSA-N
XLogP2.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate
CID 107092470
tert-butyl 3-(4-amino-1-fluorobutan-2-yl)pyrrolidine-1-carboxylate
CID 115048626
tert-butyl 3-(1-aminopent-4-enyl)pyrrolidine-1-carboxylate
CID 107092458
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl 3-(2-aminooxy-1-fluoroethyl)pyrrolidine-1-carboxylate
CID 115046306
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (CID 82379516) is tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(N)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is VXKMYJVUFLYEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-5-4-7(6-16)8(15)11(12,13)14/h7-8H,4-6,15H2,1-3H3.
What are the key properties of tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 82379516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).