[(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate

C11H18F3NO4 — CID 134459498

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate
SMILESCCC(C(=O)OCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-5-7(11(12,13)14)8(16)18-6-15-9(17)19-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyNGVJKKFKQMPELS-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.60
Rot. Bonds4

About [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate

[(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate (PubChem CID 134459498) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate
PubChem CID134459498
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate
SMILESCCC(C(=O)OCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-5-7(11(12,13)14)8(16)18-6-15-9(17)19-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17)
InChIKeyNGVJKKFKQMPELS-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[2-(2-methylbutylamino)propyl]carbamate
CID 103389833
chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174709718
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
tert-butyl N-[(4S)-4-hydroxyhexyl]carbamate
CID 101456179
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
tert-butyl N-(ethylaminomethyl)carbamate
CID 141447583
tert-butyl N-(ethoxymethoxymethyl)carbamate
CID 139448303
tert-butyl N-[(2R)-2-amino-3,3,3-trifluoro-2-methylpropyl]carbamate
CID 178201471
tert-butyl N-[3-(butan-2-ylamino)-2,2-difluoropropyl]carbamate
CID 104955597

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate (CID 134459498) is [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate is CCC(C(=O)OCNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate?
The InChIKey is NGVJKKFKQMPELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-5-7(11(12,13)14)8(16)18-6-15-9(17)19-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,17).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate?
[(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate has a molecular weight of 285.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino]methyl 2-(trifluoromethyl)butanoate is sourced from PubChem (CID 134459498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).