tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate

C14H22FNO3 — CID 159313497

IUPACtert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate
SMILESC=CC[C@]1(F)CN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C14H22FNO3/c1-5-8-14(15)10-16(9-6-7-11(14)17)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3/t14-/m0/s1
InChIKeyWPDZEQKONRJYDO-AWEZNQCLSA-N
MW271.33 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate

tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate (PubChem CID 159313497) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate
PubChem CID159313497
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Nametert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate
SMILESC=CC[C@]1(F)CN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C14H22FNO3/c1-5-8-14(15)10-16(9-6-7-11(14)17)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3/t14-/m0/s1
InChIKeyWPDZEQKONRJYDO-AWEZNQCLSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate (CID 159313497) is tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate is C=CC[C@]1(F)CN(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate?
The InChIKey is WPDZEQKONRJYDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-5-8-14(15)10-16(9-6-7-11(14)17)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate?
tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate has a molecular weight of 271.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-fluoro-4-oxo-3-prop-2-enylazepane-1-carboxylate is sourced from PubChem (CID 159313497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).