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

C16H28FN5O2 — CID 166924095

IUPACethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-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)(CCC3=NNN(C)N3)CC[C@H]2CN1
InChIInChI=1S/C16H28FN5O2/c1-3-24-15(23)13-8-12-9-16(17,6-4-11(12)10-18-13)7-5-14-19-21-22(2)20-14/h11-13,18,21H,3-10H2,1-2H3,(H,19,20)/t11-,12-,13-,16-/m0/s1
InChIKeyGXAWRBDMMCDXFC-QCQGSNGOSA-N
MW341.43 g/mol
LogP1.08
Rot. Bonds5

About ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-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-(2-methyl-1,3-dihydrotetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 166924095) has the molecular formula C16H28FN5O2 and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-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-(2-methyl-1,3-dihydrotetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID166924095
Molecular FormulaC16H28FN5O2
Molecular Weight341.43 g/mol
Exact Mass341.22
IUPAC Nameethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-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)(CCC3=NNN(C)N3)CC[C@H]2CN1
InChIInChI=1S/C16H28FN5O2/c1-3-24-15(23)13-8-12-9-16(17,6-4-11(12)10-18-13)7-5-14-19-21-22(2)20-14/h11-13,18,21H,3-10H2,1-2H3,(H,19,20)/t11-,12-,13-,16-/m0/s1
InChIKeyGXAWRBDMMCDXFC-QCQGSNGOSA-N
XLogP1.08
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-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-(2-methyl-1,3-dihydrotetrazol-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-(2-methyl-1,3-dihydrotetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 166924095) is ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-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-(2-methyl-1,3-dihydrotetrazol-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-(2-methyl-1,3-dihydrotetrazol-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)(CCC3=NNN(C)N3)CC[C@H]2CN1.
What is the InChIKey of ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GXAWRBDMMCDXFC-QCQGSNGOSA-N. The full InChI is InChI=1S/C16H28FN5O2/c1-3-24-15(23)13-8-12-9-16(17,6-4-11(12)10-18-13)7-5-14-19-21-22(2)20-14/h11-13,18,21H,3-10H2,1-2H3,(H,19,20)/t11-,12-,13-,16-/m0/s1.
What are the key properties of ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-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-(2-methyl-1,3-dihydrotetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166924095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).