methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate

C16H19ClFNO4 — CID 91624717

IUPACmethyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)CCc1c(F)cccc1Cl
InChIInChI=1S/C16H19ClFNO4/c1-22-10-8-14(16(21)23-2)19(9-10)15(20)7-6-11-12(17)4-3-5-13(11)18/h3-5,10,14H,6-9H2,1-2H3
InChIKeyCKGYBYJDVXXFDC-UHFFFAOYSA-N
MW343.78 g/mol
LogP2.20
Rot. Bonds5

About methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate

methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 91624717) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
PubChem CID91624717
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Namemethyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1C(=O)CCc1c(F)cccc1Cl
InChIInChI=1S/C16H19ClFNO4/c1-22-10-8-14(16(21)23-2)19(9-10)15(20)7-6-11-12(17)4-3-5-13(11)18/h3-5,10,14H,6-9H2,1-2H3
InChIKeyCKGYBYJDVXXFDC-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate (CID 91624717) is methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate is COC(=O)C1CC(OC)CN1C(=O)CCc1c(F)cccc1Cl.
What is the InChIKey of methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is CKGYBYJDVXXFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-22-10-8-14(16(21)23-2)19(9-10)15(20)7-6-11-12(17)4-3-5-13(11)18/h3-5,10,14H,6-9H2,1-2H3.
What are the key properties of methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate?
methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 343.78 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-chloro-6-fluorophenyl)propanoyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 91624717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).