tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate

C12H21F3N2O2 — CID 141257537

IUPACtert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-9(6-12(13,14)15)8-4-5-16-7-8/h8-9,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyQJERVAAMEHISQJ-IUCAKERBSA-N
MW282.31 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate

tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate (PubChem CID 141257537) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate
PubChem CID141257537
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nametert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(F)(F)F)[C@H]1CCNC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-9(6-12(13,14)15)8-4-5-16-7-8/h8-9,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-/m0/s1
InChIKeyQJERVAAMEHISQJ-IUCAKERBSA-N
XLogP2.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate (CID 141257537) is tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(F)(F)F)[C@H]1CCNC1.
What is the InChIKey of tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate?
The InChIKey is QJERVAAMEHISQJ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-9(6-12(13,14)15)8-4-5-16-7-8/h8-9,16H,4-7H2,1-3H3,(H,17,18)/t8-,9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate?
tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate has a molecular weight of 282.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3,3,3-trifluoro-1-[(3S)-pyrrolidin-3-yl]propyl]carbamate is sourced from PubChem (CID 141257537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).