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

C22H31ClFNO3 — CID 91736142

IUPACdecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C22H31ClFNO3/c1-2-3-4-5-6-7-8-9-16-28-22(27)19-14-11-15-25(19)21(26)17-12-10-13-18(23)20(17)24/h10,12-13,19H,2-9,11,14-16H2,1H3
InChIKeyKDMZCPVBLOHTKG-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.77
Rot. Bonds11

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

decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91736142) has the molecular formula C22H31ClFNO3 and a molecular weight of 411.95 g/mol. Its IUPAC name is decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91736142
Molecular FormulaC22H31ClFNO3
Molecular Weight411.95 g/mol
Exact Mass411.20
IUPAC Namedecyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C22H31ClFNO3/c1-2-3-4-5-6-7-8-9-16-28-22(27)19-14-11-15-25(19)21(26)17-12-10-13-18(23)20(17)24/h10,12-13,19H,2-9,11,14-16H2,1H3
InChIKeyKDMZCPVBLOHTKG-UHFFFAOYSA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.77
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 decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91736142) is decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is KDMZCPVBLOHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClFNO3/c1-2-3-4-5-6-7-8-9-16-28-22(27)19-14-11-15-25(19)21(26)17-12-10-13-18(23)20(17)24/h10,12-13,19H,2-9,11,14-16H2,1H3.
What are the key properties of decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 411.95 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91736142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).