methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate

C13H15ClFNO2 — CID 142600031

IUPACmethyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H15ClFNO2/c1-18-13(17)6-9-4-5-16(8-9)10-2-3-11(14)12(15)7-10/h2-3,7,9H,4-6,8H2,1H3
InChIKeyZKSYKVUKVXYRDT-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate

methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate (PubChem CID 142600031) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate
PubChem CID142600031
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Namemethyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C13H15ClFNO2/c1-18-13(17)6-9-4-5-16(8-9)10-2-3-11(14)12(15)7-10/h2-3,7,9H,4-6,8H2,1H3
InChIKeyZKSYKVUKVXYRDT-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate (CID 142600031) is methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate?
The InChIKey is ZKSYKVUKVXYRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-18-13(17)6-9-4-5-16(8-9)10-2-3-11(14)12(15)7-10/h2-3,7,9H,4-6,8H2,1H3.
What are the key properties of methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate?
methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate has a molecular weight of 271.72 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 142600031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).