tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate

C12H19F3N2O3 — CID 138550310

IUPACtert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-5-6-8(9(18)16-7-12(13,14)15)17-10(19)20-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,16,18)(H,17,19)/t8-/m0/s1
InChIKeyJUYQDMWEJMNSMT-QMMMGPOBSA-N
MW296.29 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate (PubChem CID 138550310) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate
PubChem CID138550310
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-5-6-8(9(18)16-7-12(13,14)15)17-10(19)20-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,16,18)(H,17,19)/t8-/m0/s1
InChIKeyJUYQDMWEJMNSMT-QMMMGPOBSA-N
XLogP2.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate (CID 138550310) is tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate?
The InChIKey is JUYQDMWEJMNSMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-5-6-8(9(18)16-7-12(13,14)15)17-10(19)20-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,16,18)(H,17,19)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate has a molecular weight of 296.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 138550310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).