ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C15H24FN5O2 — CID 162432852

IUPACethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@](F)(CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C15H24FN5O2/c1-2-23-14(22)12-7-11-8-15(16,5-3-10(11)9-17-12)6-4-13-18-20-21-19-13/h10-12,17H,2-9H2,1H3,(H,18,19,20,21)/t10-,11-,12-,15-/m0/s1
InChIKeyDETVVWWWQYLKTL-ASHKBJFXSA-N
MW325.39 g/mol
LogP1.18
Rot. Bonds5

About ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 162432852) has the molecular formula C15H24FN5O2 and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID162432852
Molecular FormulaC15H24FN5O2
Molecular Weight325.39 g/mol
Exact Mass325.19
IUPAC Nameethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@](F)(CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C15H24FN5O2/c1-2-23-14(22)12-7-11-8-15(16,5-3-10(11)9-17-12)6-4-13-18-20-21-19-13/h10-12,17H,2-9H2,1H3,(H,18,19,20,21)/t10-,11-,12-,15-/m0/s1
InChIKeyDETVVWWWQYLKTL-ASHKBJFXSA-N
XLogP1.18
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-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 (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 162432852) is ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@@](F)(CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DETVVWWWQYLKTL-ASHKBJFXSA-N. The full InChI is InChI=1S/C15H24FN5O2/c1-2-23-14(22)12-7-11-8-15(16,5-3-10(11)9-17-12)6-4-13-18-20-21-19-13/h10-12,17H,2-9H2,1H3,(H,18,19,20,21)/t10-,11-,12-,15-/m0/s1.
What are the key properties of ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 162432852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).