nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate

C21H29ClFNO3 — CID 91736141

IUPACnonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C21H29ClFNO3/c1-2-3-4-5-6-7-8-15-27-21(26)18-13-10-14-24(18)20(25)16-11-9-12-17(22)19(16)23/h9,11-12,18H,2-8,10,13-15H2,1H3
InChIKeyMOFLICLOEGQPMA-UHFFFAOYSA-N
MW397.92 g/mol
LogP5.38
Rot. Bonds10

About nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate

nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91736141) has the molecular formula C21H29ClFNO3 and a molecular weight of 397.92 g/mol. Its IUPAC name is nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namenonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91736141
Molecular FormulaC21H29ClFNO3
Molecular Weight397.92 g/mol
Exact Mass397.18
IUPAC Namenonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C21H29ClFNO3/c1-2-3-4-5-6-7-8-15-27-21(26)18-13-10-14-24(18)20(25)16-11-9-12-17(22)19(16)23/h9,11-12,18H,2-8,10,13-15H2,1H3
InChIKeyMOFLICLOEGQPMA-UHFFFAOYSA-N
XLogP5.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.92
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91736141) is nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is MOFLICLOEGQPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFNO3/c1-2-3-4-5-6-7-8-15-27-21(26)18-13-10-14-24(18)20(25)16-11-9-12-17(22)19(16)23/h9,11-12,18H,2-8,10,13-15H2,1H3.
What are the key properties of nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 397.92 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91736141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).