tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

C17H31FN2O4 — CID 88692450

IUPACtert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
SMILESC=C(CC(CF)NC(=O)OC(C)(C)C)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31FN2O4/c1-11(12(2)19-14(21)23-16(3,4)5)9-13(10-18)20-15(22)24-17(6,7)8/h12-13H,1,9-10H2,2-8H3,(H,19,21)(H,20,22)
InChIKeyXDSDMZALUJEZBG-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (PubChem CID 88692450) has the molecular formula C17H31FN2O4 and a molecular weight of 346.44 g/mol. Its IUPAC name is tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
PubChem CID88692450
Molecular FormulaC17H31FN2O4
Molecular Weight346.44 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
SMILESC=C(CC(CF)NC(=O)OC(C)(C)C)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31FN2O4/c1-11(12(2)19-14(21)23-16(3,4)5)9-13(10-18)20-15(22)24-17(6,7)8/h12-13H,1,9-10H2,2-8H3,(H,19,21)(H,20,22)
InChIKeyXDSDMZALUJEZBG-UHFFFAOYSA-N
XLogP3.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (CID 88692450) is tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is C=C(CC(CF)NC(=O)OC(C)(C)C)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The InChIKey is XDSDMZALUJEZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN2O4/c1-11(12(2)19-14(21)23-16(3,4)5)9-13(10-18)20-15(22)24-17(6,7)8/h12-13H,1,9-10H2,2-8H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate has a molecular weight of 346.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-fluoro-4-methylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 88692450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).