ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C16H27FN2O2 — CID 162432828

IUPACethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[H]/N=C(\C)CC[C@@]1(F)CCC2CNC(C(=O)OCC)CC2C1
InChIInChI=1S/C16H27FN2O2/c1-3-21-15(20)14-8-13-9-16(17,6-4-11(2)18)7-5-12(13)10-19-14/h12-14,18-19H,3-10H2,1-2H3/b18-11+/t12?,13?,14?,16-/m1/s1
InChIKeyAWJVORZRXSSTFW-IFVSWPSWSA-N
MW298.40 g/mol
LogP2.86
Rot. Bonds5

About ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 162432828) has the molecular formula C16H27FN2O2 and a molecular weight of 298.40 g/mol. Its IUPAC name is ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID162432828
Molecular FormulaC16H27FN2O2
Molecular Weight298.40 g/mol
Exact Mass298.21
IUPAC Nameethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[H]/N=C(\C)CC[C@@]1(F)CCC2CNC(C(=O)OCC)CC2C1
InChIInChI=1S/C16H27FN2O2/c1-3-21-15(20)14-8-13-9-16(17,6-4-11(2)18)7-5-12(13)10-19-14/h12-14,18-19H,3-10H2,1-2H3/b18-11+/t12?,13?,14?,16-/m1/s1
InChIKeyAWJVORZRXSSTFW-IFVSWPSWSA-N
XLogP2.86
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 162432828) is ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is [H]/N=C(\C)CC[C@@]1(F)CCC2CNC(C(=O)OCC)CC2C1.
What is the InChIKey of ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is AWJVORZRXSSTFW-IFVSWPSWSA-N. The full InChI is InChI=1S/C16H27FN2O2/c1-3-21-15(20)14-8-13-9-16(17,6-4-11(2)18)7-5-12(13)10-19-14/h12-14,18-19H,3-10H2,1-2H3/b18-11+/t12?,13?,14?,16-/m1/s1.
What are the key properties of ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 298.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 162432828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).