2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

C21H38FN5O4 — CID 162432842

IUPAC2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2CC(F)(CC/C(=N/N)NNC)CCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H38FN5O4/c1-6-30-18(28)16-11-15-12-21(22,10-8-17(25-23)26-24-5)9-7-14(15)13-27(16)19(29)31-20(2,3)4/h14-16,24H,6-13,23H2,1-5H3,(H,25,26)/t14?,15?,16-,21?/m0/s1
InChIKeyFTGTUQCOYKXQAY-SAAHUIRJSA-N
MW443.56 g/mol
LogP2.46
Rot. Bonds6

About 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (PubChem CID 162432842) has the molecular formula C21H38FN5O4 and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
PubChem CID162432842
Molecular FormulaC21H38FN5O4
Molecular Weight443.56 g/mol
Exact Mass443.29
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC2CC(F)(CC/C(=N/N)NNC)CCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H38FN5O4/c1-6-30-18(28)16-11-15-12-21(22,10-8-17(25-23)26-24-5)9-7-14(15)13-27(16)19(29)31-20(2,3)4/h14-16,24H,6-13,23H2,1-5H3,(H,25,26)/t14?,15?,16-,21?/m0/s1
InChIKeyFTGTUQCOYKXQAY-SAAHUIRJSA-N
XLogP2.46
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (CID 162432842) is 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is CCOC(=O)[C@@H]1CC2CC(F)(CC/C(=N/N)NNC)CCC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The InChIKey is FTGTUQCOYKXQAY-SAAHUIRJSA-N. The full InChI is InChI=1S/C21H38FN5O4/c1-6-30-18(28)16-11-15-12-21(22,10-8-17(25-23)26-24-5)9-7-14(15)13-27(16)19(29)31-20(2,3)4/h14-16,24H,6-13,23H2,1-5H3,(H,25,26)/t14?,15?,16-,21?/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate has a molecular weight of 443.56 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 162432842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).