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

C23H33ClFNO3 — CID 91736143

IUPACundecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C23H33ClFNO3/c1-2-3-4-5-6-7-8-9-10-17-29-23(28)20-15-12-16-26(20)22(27)18-13-11-14-19(24)21(18)25/h11,13-14,20H,2-10,12,15-17H2,1H3
InChIKeyBTQHZWHIICVNLE-UHFFFAOYSA-N
MW425.97 g/mol
LogP6.16
Rot. Bonds12

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

undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91736143) has the molecular formula C23H33ClFNO3 and a molecular weight of 425.97 g/mol. Its IUPAC name is undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameundecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91736143
Molecular FormulaC23H33ClFNO3
Molecular Weight425.97 g/mol
Exact Mass425.21
IUPAC Nameundecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C23H33ClFNO3/c1-2-3-4-5-6-7-8-9-10-17-29-23(28)20-15-12-16-26(20)22(27)18-13-11-14-19(24)21(18)25/h11,13-14,20H,2-10,12,15-17H2,1H3
InChIKeyBTQHZWHIICVNLE-UHFFFAOYSA-N
XLogP6.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.97
LogP ≤ 56.16
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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Related Compounds

l-Proline, N-(4-fluorobenzoyl)-, methyl ester
CID 531399
Ethyl 1-(3-chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46942516
Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46942996
Ethyl 1-(3-chlorobenzoyl)-2-methylpiperidine-2-carboxylate
CID 46944032
Ethyl 1-(2-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49792277
Methyl 1-(4-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410219
Ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
Ethyl 1-(3-chloro-4-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49778164
Ethyl 1-(2,6-difluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49786730
Ethyl 1-(3-chloro-4-fluorobenzoyl)-2-methylazetidine-2-carboxylate
CID 49790875
Ethyl 1-(5-fluoro-2-methylbenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49791383
Methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate
CID 86264530

Frequently Asked Questions

What is the IUPAC name of undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91736143) is undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is BTQHZWHIICVNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClFNO3/c1-2-3-4-5-6-7-8-9-10-17-29-23(28)20-15-12-16-26(20)22(27)18-13-11-14-19(24)21(18)25/h11,13-14,20H,2-10,12,15-17H2,1H3.
What are the key properties of undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 425.97 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91736143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).