tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate

C15H19F3N2O4S — CID 139817847

IUPACtert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)C(=O)NCc1cccs1
InChIInChI=1S/C15H19F3N2O4S/c1-14(2,3)24-13(23)20-10(7-15(16,17)18)11(21)12(22)19-8-9-5-4-6-25-9/h4-6,10H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyNDYJDDYKJXGNBU-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate

tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate (PubChem CID 139817847) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
PubChem CID139817847
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Nametert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)C(=O)NCc1cccs1
InChIInChI=1S/C15H19F3N2O4S/c1-14(2,3)24-13(23)20-10(7-15(16,17)18)11(21)12(22)19-8-9-5-4-6-25-9/h4-6,10H,7-8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyNDYJDDYKJXGNBU-UHFFFAOYSA-N
XLogP2.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
CID 11188663
{(S)-1-Methyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11256746
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
CID 11280517
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-yl]carbamate
CID 11406824
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
CID 44370493
(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
CID 44375810
{2-Oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11163617
tert-butyl N-(2,2-difluoro-3-oxo-1-thiophen-2-ylbutyl)carbamate
CID 134861948
ethyl N-[3-oxo-3-[[(1S)-1-thiophen-2-ylethyl]amino]propyl]carbamate
CID 38402878
tert-butyl N-[(2R)-3-(difluoromethoxy)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]carbamate
CID 57539229
tert-butyl{(2S)-1-[bis(2-thienylmethyl)amino]-1-oxo-6-[(trifluoroacetyl)amino]hexan-2-yl}carbamate
CID 123324481
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate
CID 123660202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate (CID 139817847) is tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate is CC(C)(C)OC(=O)NC(CC(F)(F)F)C(=O)C(=O)NCc1cccs1.
What is the InChIKey of tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
The InChIKey is NDYJDDYKJXGNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4S/c1-14(2,3)24-13(23)20-10(7-15(16,17)18)11(21)12(22)19-8-9-5-4-6-25-9/h4-6,10H,7-8H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate?
tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate has a molecular weight of 380.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1,1-trifluoro-4,5-dioxo-5-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate is sourced from PubChem (CID 139817847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).