methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride

C22H44BF4NO4 — CID 91274179

IUPACmethyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride
SMILESCCOC1=N[C@@H](CCCC[C@H](C)C(=O)OC)CCCC1.CC[O+](CC)CC.FB(F)F.[F-]
InChIInChI=1S/C16H29NO3.C6H15O.BF3.FH/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3;1-4-7(5-2)6-3;2-1(3)4;/h13-14H,4-12H2,1-3H3;4-6H2,1-3H3;;1H/q;+1;;/p-1/t13-,14-;;;/m0.../s1
InChIKeyLITDLRZVPWUKIP-CRRLZWOWSA-M
MW473.40 g/mol
LogP3.22
Rot. Bonds10

About methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride

methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride (PubChem CID 91274179) has the molecular formula C22H44BF4NO4 and a molecular weight of 473.40 g/mol. Its IUPAC name is methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride.

Molecular Properties

Compound Namemethyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride
PubChem CID91274179
Molecular FormulaC22H44BF4NO4
Molecular Weight473.40 g/mol
Exact Mass473.33
IUPAC Namemethyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride
SMILESCCOC1=N[C@@H](CCCC[C@H](C)C(=O)OC)CCCC1.CC[O+](CC)CC.FB(F)F.[F-]
InChIInChI=1S/C16H29NO3.C6H15O.BF3.FH/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3;1-4-7(5-2)6-3;2-1(3)4;/h13-14H,4-12H2,1-3H3;4-6H2,1-3H3;;1H/q;+1;;/p-1/t13-,14-;;;/m0.../s1
InChIKeyLITDLRZVPWUKIP-CRRLZWOWSA-M
XLogP3.22
TPSA50.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride?
The IUPAC name of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride (CID 91274179) is methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride.
What is the SMILES notation for methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride?
The canonical SMILES for methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride is CCOC1=N[C@@H](CCCC[C@H](C)C(=O)OC)CCCC1.CC[O+](CC)CC.FB(F)F.[F-].
What is the InChIKey of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride?
The InChIKey is LITDLRZVPWUKIP-CRRLZWOWSA-M. The full InChI is InChI=1S/C16H29NO3.C6H15O.BF3.FH/c1-4-20-15-12-8-7-11-14(17-15)10-6-5-9-13(2)16(18)19-3;1-4-7(5-2)6-3;2-1(3)4;/h13-14H,4-12H2,1-3H3;4-6H2,1-3H3;;1H/q;+1;;/p-1/t13-,14-;;;/m0.../s1.
What are the key properties of methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride?
methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride has a molecular weight of 473.40 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate;triethyloxidanium;trifluoroborane;fluoride is sourced from PubChem (CID 91274179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).