tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate

C12H22F3N3O2 — CID 162594737

IUPACtert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate
SMILESC/N=C(\NC(C)[C@@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-7(17-9(16-6)12(13,14)15)8(2)18-10(19)20-11(3,4)5/h7-8H,1-6H3,(H,16,17)(H,18,19)/t7?,8-/m1/s1
InChIKeyFFRHRCLPMTZNSI-BRFYHDHCSA-N
MW297.32 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate

tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate (PubChem CID 162594737) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate
PubChem CID162594737
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Nametert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate
SMILESC/N=C(\NC(C)[C@@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3N3O2/c1-7(17-9(16-6)12(13,14)15)8(2)18-10(19)20-11(3,4)5/h7-8H,1-6H3,(H,16,17)(H,18,19)/t7?,8-/m1/s1
InChIKeyFFRHRCLPMTZNSI-BRFYHDHCSA-N
XLogP2.47
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate (CID 162594737) is tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate is C/N=C(\NC(C)[C@@H](C)NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate?
The InChIKey is FFRHRCLPMTZNSI-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-7(17-9(16-6)12(13,14)15)8(2)18-10(19)20-11(3,4)5/h7-8H,1-6H3,(H,16,17)(H,18,19)/t7?,8-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate has a molecular weight of 297.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[[N-methyl-C-(trifluoromethyl)carbonimidoyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 162594737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).