tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate

C13H23F3N2O5S — CID 130262656

IUPACtert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H23F3N2O5S/c1-12(2,3)23-11(20)18-9(6-5-7-24(4,21)22)10(19)17-8-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)(H,18,20)/t9-/m1/s1
InChIKeyVPFJSXQCMYOBCB-SECBINFHSA-N
MW376.40 g/mol
LogP1.38
Rot. Bonds7

About tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate

tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate (PubChem CID 130262656) has the molecular formula C13H23F3N2O5S and a molecular weight of 376.40 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate
PubChem CID130262656
Molecular FormulaC13H23F3N2O5S
Molecular Weight376.40 g/mol
Exact Mass376.13
IUPAC Nametert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H23F3N2O5S/c1-12(2,3)23-11(20)18-9(6-5-7-24(4,21)22)10(19)17-8-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)(H,18,20)/t9-/m1/s1
InChIKeyVPFJSXQCMYOBCB-SECBINFHSA-N
XLogP1.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate (CID 130262656) is tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCS(C)(=O)=O)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate?
The InChIKey is VPFJSXQCMYOBCB-SECBINFHSA-N. The full InChI is InChI=1S/C13H23F3N2O5S/c1-12(2,3)23-11(20)18-9(6-5-7-24(4,21)22)10(19)17-8-13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)(H,18,20)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate has a molecular weight of 376.40 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 130262656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).