2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C19H36FN5O2 — CID 168971356

IUPAC2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCC(CC)COC(=O)C1CC2C[C@@](F)(CC/C(=N/N)NN)CCC2CN1
InChIInChI=1S/C19H36FN5O2/c1-3-13(4-2)12-27-18(26)16-9-15-10-19(20,7-5-14(15)11-23-16)8-6-17(24-21)25-22/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,25)/t14?,15?,16?,19-/m0/s1
InChIKeyCWGSISMVALEUJR-MHLNYNPLSA-N
MW385.53 g/mol
LogP1.97
Rot. Bonds8

About 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 168971356) has the molecular formula C19H36FN5O2 and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID168971356
Molecular FormulaC19H36FN5O2
Molecular Weight385.53 g/mol
Exact Mass385.29
IUPAC Name2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCC(CC)COC(=O)C1CC2C[C@@](F)(CC/C(=N/N)NN)CCC2CN1
InChIInChI=1S/C19H36FN5O2/c1-3-13(4-2)12-27-18(26)16-9-15-10-19(20,7-5-14(15)11-23-16)8-6-17(24-21)25-22/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,25)/t14?,15?,16?,19-/m0/s1
InChIKeyCWGSISMVALEUJR-MHLNYNPLSA-N
XLogP1.97
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 168971356) is 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is CCC(CC)COC(=O)C1CC2C[C@@](F)(CC/C(=N/N)NN)CCC2CN1.
What is the InChIKey of 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is CWGSISMVALEUJR-MHLNYNPLSA-N. The full InChI is InChI=1S/C19H36FN5O2/c1-3-13(4-2)12-27-18(26)16-9-15-10-19(20,7-5-14(15)11-23-16)8-6-17(24-21)25-22/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,25)/t14?,15?,16?,19-/m0/s1.
What are the key properties of 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 168971356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).