ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate

C17H22FN3O4 — CID 59411679

IUPACethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1
InChIInChI=1S/C17H22FN3O4/c1-2-25-17(24)11-5-3-10(4-6-11)12-7-8-14(13(18)9-12)20-15(22)16(23)21-19/h7-11H,2-6,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyCAYMCJCVRHEGPE-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.59
Rot. Bonds4

About ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate

ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate (PubChem CID 59411679) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate
PubChem CID59411679
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1
InChIInChI=1S/C17H22FN3O4/c1-2-25-17(24)11-5-3-10(4-6-11)12-7-8-14(13(18)9-12)20-15(22)16(23)21-19/h7-11H,2-6,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyCAYMCJCVRHEGPE-UHFFFAOYSA-N
XLogP1.59
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate (CID 59411679) is ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc(NC(=O)C(=O)NN)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate?
The InChIKey is CAYMCJCVRHEGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-2-25-17(24)11-5-3-10(4-6-11)12-7-8-14(13(18)9-12)20-15(22)16(23)21-19/h7-11H,2-6,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate?
ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59411679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).