tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate

C16H25F3N2O3 — CID 72786236

IUPACtert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate
SMILESC=CCN(CC(NC(=O)OC(C)(C)C)C(=C)CC)C(=O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-7-9-21(13(22)16(17,18)19)10-12(11(3)8-2)20-14(23)24-15(4,5)6/h7,12H,1,3,8-10H2,2,4-6H3,(H,20,23)
InChIKeyXSDSNKYBUWDXFC-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate

tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate (PubChem CID 72786236) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate
PubChem CID72786236
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nametert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate
SMILESC=CCN(CC(NC(=O)OC(C)(C)C)C(=C)CC)C(=O)C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c1-7-9-21(13(22)16(17,18)19)10-12(11(3)8-2)20-14(23)24-15(4,5)6/h7,12H,1,3,8-10H2,2,4-6H3,(H,20,23)
InChIKeyXSDSNKYBUWDXFC-UHFFFAOYSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate (CID 72786236) is tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate is C=CCN(CC(NC(=O)OC(C)(C)C)C(=C)CC)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate?
The InChIKey is XSDSNKYBUWDXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-7-9-21(13(22)16(17,18)19)10-12(11(3)8-2)20-14(23)24-15(4,5)6/h7,12H,1,3,8-10H2,2,4-6H3,(H,20,23).
What are the key properties of tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate?
tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate has a molecular weight of 350.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methylidene-1-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 72786236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).