(1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite

C17H26FNO4 — CID 143198106

IUPAC(1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite
SMILESCC[C@H]1C(=O)N[C@@]2(C(O)C3=CCCC=C3)C(C)O[C@@]12C.COF
InChIInChI=1S/C16H23NO3.CH3FO/c1-4-12-14(19)17-16(10(2)20-15(12,16)3)13(18)11-8-6-5-7-9-11;1-3-2/h6,8-10,12-13,18H,4-5,7H2,1-3H3,(H,17,19);1H3/t10?,12-,13?,15-,16+;/m0./s1
InChIKeySCJKBLPGMSBBPS-SPJFKNQTSA-N
MW327.40 g/mol
LogP2.21
Rot. Bonds3

About (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite

(1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite (PubChem CID 143198106) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite.

Molecular Properties

Compound Name(1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite
PubChem CID143198106
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name(1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite
SMILESCC[C@H]1C(=O)N[C@@]2(C(O)C3=CCCC=C3)C(C)O[C@@]12C.COF
InChIInChI=1S/C16H23NO3.CH3FO/c1-4-12-14(19)17-16(10(2)20-15(12,16)3)13(18)11-8-6-5-7-9-11;1-3-2/h6,8-10,12-13,18H,4-5,7H2,1-3H3,(H,17,19);1H3/t10?,12-,13?,15-,16+;/m0./s1
InChIKeySCJKBLPGMSBBPS-SPJFKNQTSA-N
XLogP2.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite?
The IUPAC name of (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite (CID 143198106) is (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite.
What is the SMILES notation for (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite?
The canonical SMILES for (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite is CC[C@H]1C(=O)N[C@@]2(C(O)C3=CCCC=C3)C(C)O[C@@]12C.COF.
What is the InChIKey of (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite?
The InChIKey is SCJKBLPGMSBBPS-SPJFKNQTSA-N. The full InChI is InChI=1S/C16H23NO3.CH3FO/c1-4-12-14(19)17-16(10(2)20-15(12,16)3)13(18)11-8-6-5-7-9-11;1-3-2/h6,8-10,12-13,18H,4-5,7H2,1-3H3,(H,17,19);1H3/t10?,12-,13?,15-,16+;/m0./s1.
What are the key properties of (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite?
(1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite has a molecular weight of 327.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1-[cyclohexa-1,5-dien-1-yl(hydroxy)methyl]-4-ethyl-5,7-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;methyl hypofluorite is sourced from PubChem (CID 143198106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).