methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate

C14H15ClFNO4 — CID 86264530

IUPACmethyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFNO4/c1-20-9-6-12(14(19)21-2)17(7-9)13(18)10-4-3-8(16)5-11(10)15/h3-5,9,12H,6-7H2,1-2H3
InChIKeyATXDMTPVBOLZPZ-UHFFFAOYSA-N
MW315.73 g/mol
LogP1.88
Rot. Bonds3

About methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate

methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate (PubChem CID 86264530) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate
PubChem CID86264530
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Namemethyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFNO4/c1-20-9-6-12(14(19)21-2)17(7-9)13(18)10-4-3-8(16)5-11(10)15/h3-5,9,12H,6-7H2,1-2H3
InChIKeyATXDMTPVBOLZPZ-UHFFFAOYSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate (CID 86264530) is methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate is COC(=O)C1CC(OC)CN1C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is ATXDMTPVBOLZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c1-20-9-6-12(14(19)21-2)17(7-9)13(18)10-4-3-8(16)5-11(10)15/h3-5,9,12H,6-7H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate?
methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 315.73 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 86264530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).