tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate

C13H22FNO2 — CID 57409439

IUPACtert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC/C=C\CC[C@@H]1F
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10(11)14/h4-5,10-11H,6-9H2,1-3H3,(H,15,16)/b5-4-/t10-,11-/m0/s1
InChIKeyMESSVESIMNQZPU-XXJOZFEBSA-N
MW243.32 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate

tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate (PubChem CID 57409439) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate
PubChem CID57409439
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nametert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC/C=C\CC[C@@H]1F
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10(11)14/h4-5,10-11H,6-9H2,1-3H3,(H,15,16)/b5-4-/t10-,11-/m0/s1
InChIKeyMESSVESIMNQZPU-XXJOZFEBSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate (CID 57409439) is tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC/C=C\CC[C@@H]1F.
What is the InChIKey of tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate?
The InChIKey is MESSVESIMNQZPU-XXJOZFEBSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10(11)14/h4-5,10-11H,6-9H2,1-3H3,(H,15,16)/b5-4-/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate?
tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate has a molecular weight of 243.32 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4Z,8S)-8-fluorocyclooct-4-en-1-yl]carbamate is sourced from PubChem (CID 57409439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).