hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

C18H24ClNO3 — CID 91716544

IUPAChexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H24ClNO3/c1-2-3-4-7-13-23-18(22)16-11-8-12-20(16)17(21)14-9-5-6-10-15(14)19/h5-6,9-10,16H,2-4,7-8,11-13H2,1H3
InChIKeyAUBBZJGGCAQZOK-UHFFFAOYSA-N
MW337.85 g/mol
LogP4.07
Rot. Bonds7

About hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91716544) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91716544
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Namehexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H24ClNO3/c1-2-3-4-7-13-23-18(22)16-11-8-12-20(16)17(21)14-9-5-6-10-15(14)19/h5-6,9-10,16H,2-4,7-8,11-13H2,1H3
InChIKeyAUBBZJGGCAQZOK-UHFFFAOYSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.07
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-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (CID 91716544) is hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is AUBBZJGGCAQZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-2-3-4-7-13-23-18(22)16-11-8-12-20(16)17(21)14-9-5-6-10-15(14)19/h5-6,9-10,16H,2-4,7-8,11-13H2,1H3.
What are the key properties of hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91716544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).