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

C18H23ClFNO3 — CID 91736138

IUPAChexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C18H23ClFNO3/c1-2-3-4-5-12-24-18(23)15-10-7-11-21(15)17(22)13-8-6-9-14(19)16(13)20/h6,8-9,15H,2-5,7,10-12H2,1H3
InChIKeyJKKLFWAYWMRLOG-UHFFFAOYSA-N
MW355.84 g/mol
LogP4.21
Rot. Bonds7

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

hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91736138) has the molecular formula C18H23ClFNO3 and a molecular weight of 355.84 g/mol. Its IUPAC name is hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91736138
Molecular FormulaC18H23ClFNO3
Molecular Weight355.84 g/mol
Exact Mass355.14
IUPAC Namehexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C18H23ClFNO3/c1-2-3-4-5-12-24-18(23)15-10-7-11-21(15)17(22)13-8-6-9-14(19)16(13)20/h6,8-9,15H,2-5,7,10-12H2,1H3
InChIKeyJKKLFWAYWMRLOG-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.21
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 hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91736138) is hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is JKKLFWAYWMRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO3/c1-2-3-4-5-12-24-18(23)15-10-7-11-21(15)17(22)13-8-6-9-14(19)16(13)20/h6,8-9,15H,2-5,7,10-12H2,1H3.
What are the key properties of hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 355.84 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91736138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).