tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate

C15H27FN2O4 — CID 88710544

IUPACtert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27FN2O4/c1-14(2,3)21-12(19)17-9-7-8-11(10-16)18-13(20)22-15(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,17,19)(H,18,20)/b8-7+
InChIKeyGMLCKDSVEDAXFG-BQYQJAHWSA-N
MW318.39 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate

tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate (PubChem CID 88710544) has the molecular formula C15H27FN2O4 and a molecular weight of 318.39 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
PubChem CID88710544
Molecular FormulaC15H27FN2O4
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Nametert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27FN2O4/c1-14(2,3)21-12(19)17-9-7-8-11(10-16)18-13(20)22-15(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,17,19)(H,18,20)/b8-7+
InChIKeyGMLCKDSVEDAXFG-BQYQJAHWSA-N
XLogP2.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.93
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-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate (CID 88710544) is tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate is CC(C)(C)OC(=O)NC/C=C/C(CF)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
The InChIKey is GMLCKDSVEDAXFG-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H27FN2O4/c1-14(2,3)21-12(19)17-9-7-8-11(10-16)18-13(20)22-15(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,17,19)(H,18,20)/b8-7+.
What are the key properties of tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate?
tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate has a molecular weight of 318.39 g/mol, XLogP of 2.93, 5 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-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate is sourced from PubChem (CID 88710544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).