tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate

C15H27FN2O4 — CID 88722087

IUPACtert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate
SMILESC/C=C(/NC(=O)OC(C)(C)C)C(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27FN2O4/c1-8-10(17-12(19)21-14(2,3)4)11(9-16)18-13(20)22-15(5,6)7/h8,11H,9H2,1-7H3,(H,17,19)(H,18,20)/b10-8+
InChIKeyZVZLMJWWRGDQEZ-CSKARUKUSA-N
MW318.39 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate

tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate (PubChem CID 88722087) has the molecular formula C15H27FN2O4 and a molecular weight of 318.39 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate
PubChem CID88722087
Molecular FormulaC15H27FN2O4
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Nametert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate
SMILESC/C=C(/NC(=O)OC(C)(C)C)C(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27FN2O4/c1-8-10(17-12(19)21-14(2,3)4)11(9-16)18-13(20)22-15(5,6)7/h8,11H,9H2,1-7H3,(H,17,19)(H,18,20)/b10-8+
InChIKeyZVZLMJWWRGDQEZ-CSKARUKUSA-N
XLogP3.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate (CID 88722087) is tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate is C/C=C(/NC(=O)OC(C)(C)C)C(CF)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate?
The InChIKey is ZVZLMJWWRGDQEZ-CSKARUKUSA-N. The full InChI is InChI=1S/C15H27FN2O4/c1-8-10(17-12(19)21-14(2,3)4)11(9-16)18-13(20)22-15(5,6)7/h8,11H,9H2,1-7H3,(H,17,19)(H,18,20)/b10-8+.
What are the key properties of tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate?
tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate has a molecular weight of 318.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate is sourced from PubChem (CID 88722087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).