tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate

C10H17F3N2O3 — CID 175576585

IUPACtert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC(F)C(F)F
InChIInChI=1S/C10H17F3N2O3/c1-10(2,3)18-9(17)14-5-4-6(16)15-8(13)7(11)12/h7-8H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHEYBAGNOWPLHKK-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.58
Rot. Bonds5

About tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate

tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate (PubChem CID 175576585) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate
PubChem CID175576585
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Nametert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC(F)C(F)F
InChIInChI=1S/C10H17F3N2O3/c1-10(2,3)18-9(17)14-5-4-6(16)15-8(13)7(11)12/h7-8H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyHEYBAGNOWPLHKK-UHFFFAOYSA-N
XLogP1.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
3-hydroxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 174909049
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979
tert-butyl N-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]carbamate
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tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
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tert-butyl N-(3-hydroxybut-3-enyl)carbamate
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3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
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tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate (CID 175576585) is tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC(F)C(F)F.
What is the InChIKey of tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate?
The InChIKey is HEYBAGNOWPLHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-10(2,3)18-9(17)14-5-4-6(16)15-8(13)7(11)12/h7-8H,4-5H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate?
tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate has a molecular weight of 270.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate is sourced from PubChem (CID 175576585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).