(2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid

C17H20ClFN2O4 — CID 68821028

IUPAC(2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid
SMILESC[C@H](NN(C(=O)c1c(F)cccc1Cl)C(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C17H20ClFN2O4/c1-10(17(24)25)20-21(15(22)11-6-3-2-4-7-11)16(23)14-12(18)8-5-9-13(14)19/h5,8-11,20H,2-4,6-7H2,1H3,(H,24,25)/t10-/m0/s1
InChIKeyOOLDHYQYOYUNMO-JTQLQIEISA-N
MW370.81 g/mol
LogP3.01
Rot. Bonds5

About (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid

(2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid (PubChem CID 68821028) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid
PubChem CID68821028
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name(2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid
SMILESC[C@H](NN(C(=O)c1c(F)cccc1Cl)C(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C17H20ClFN2O4/c1-10(17(24)25)20-21(15(22)11-6-3-2-4-7-11)16(23)14-12(18)8-5-9-13(14)19/h5,8-11,20H,2-4,6-7H2,1H3,(H,24,25)/t10-/m0/s1
InChIKeyOOLDHYQYOYUNMO-JTQLQIEISA-N
XLogP3.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid?
The IUPAC name of (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid (CID 68821028) is (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid?
The canonical SMILES for (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1c(F)cccc1Cl)C(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid?
The InChIKey is OOLDHYQYOYUNMO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-10(17(24)25)20-21(15(22)11-6-3-2-4-7-11)16(23)14-12(18)8-5-9-13(14)19/h5,8-11,20H,2-4,6-7H2,1H3,(H,24,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid?
(2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid has a molecular weight of 370.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-chloro-6-fluorobenzoyl)-2-(cyclohexanecarbonyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68821028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).