tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate

C11H16F4N2O3 — CID 146163212

IUPACtert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)C[C@H]1F
InChIInChI=1S/C11H16F4N2O3/c1-10(2,3)20-9(19)16-7-5-17(4-6(7)12)8(18)11(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,19)/t6-,7+/m1/s1
InChIKeyOQCOXFGPTLDXAV-RQJHMYQMSA-N
MW300.25 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate (PubChem CID 146163212) has the molecular formula C11H16F4N2O3 and a molecular weight of 300.25 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate
PubChem CID146163212
Molecular FormulaC11H16F4N2O3
Molecular Weight300.25 g/mol
Exact Mass300.11
IUPAC Nametert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)C[C@H]1F
InChIInChI=1S/C11H16F4N2O3/c1-10(2,3)20-9(19)16-7-5-17(4-6(7)12)8(18)11(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,19)/t6-,7+/m1/s1
InChIKeyOQCOXFGPTLDXAV-RQJHMYQMSA-N
XLogP1.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate (CID 146163212) is tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(F)(F)F)C[C@H]1F.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate?
The InChIKey is OQCOXFGPTLDXAV-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H16F4N2O3/c1-10(2,3)20-9(19)16-7-5-17(4-6(7)12)8(18)11(13,14)15/h6-7H,4-5H2,1-3H3,(H,16,19)/t6-,7+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate has a molecular weight of 300.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 146163212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).