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

C16H29FN2O4 — CID 13109089

IUPACtert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
SMILESC=C(CNC(=O)OC(C)(C)C)CC(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29FN2O4/c1-11(10-18-13(20)22-15(2,3)4)8-12(9-17)19-14(21)23-16(5,6)7/h12H,1,8-10H2,2-7H3,(H,18,20)(H,19,21)
InChIKeyOKKVBPBJLLUEIK-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.32
Rot. Bonds6

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

tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate (PubChem CID 13109089) has the molecular formula C16H29FN2O4 and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
PubChem CID13109089
Molecular FormulaC16H29FN2O4
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
SMILESC=C(CNC(=O)OC(C)(C)C)CC(CF)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29FN2O4/c1-11(10-18-13(20)22-15(2,3)4)8-12(9-17)19-14(21)23-16(5,6)7/h12H,1,8-10H2,2-7H3,(H,18,20)(H,19,21)
InChIKeyOKKVBPBJLLUEIK-UHFFFAOYSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.32
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-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate (CID 13109089) is tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate is C=C(CNC(=O)OC(C)(C)C)CC(CF)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
The InChIKey is OKKVBPBJLLUEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O4/c1-11(10-18-13(20)22-15(2,3)4)8-12(9-17)19-14(21)23-16(5,6)7/h12H,1,8-10H2,2-7H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate?
tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate has a molecular weight of 332.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate is sourced from PubChem (CID 13109089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).