[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C19H21FN2O5 — CID 7187083

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C19H21FN2O5/c20-15-7-2-1-6-14(15)18(25)22-21-16(23)10-27-19(26)13-8-11-4-3-5-12(9-13)17(11)24/h1-2,6-7,11-13H,3-5,8-10H2,(H,21,23)(H,22,25)/t11-,12+,13?
InChIKeyQEXZGQZPGMWJBA-FUNVUKJBSA-N
MW376.38 g/mol
LogP1.53
Rot. Bonds4

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187083) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187083
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C19H21FN2O5/c20-15-7-2-1-6-14(15)18(25)22-21-16(23)10-27-19(26)13-8-11-4-3-5-12(9-13)17(11)24/h1-2,6-7,11-13H,3-5,8-10H2,(H,21,23)(H,22,25)/t11-,12+,13?
InChIKeyQEXZGQZPGMWJBA-FUNVUKJBSA-N
XLogP1.53
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187083) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QEXZGQZPGMWJBA-FUNVUKJBSA-N. The full InChI is InChI=1S/C19H21FN2O5/c20-15-7-2-1-6-14(15)18(25)22-21-16(23)10-27-19(26)13-8-11-4-3-5-12(9-13)17(11)24/h1-2,6-7,11-13H,3-5,8-10H2,(H,21,23)(H,22,25)/t11-,12+,13?.
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).