methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate

C15H14Cl2F3NO3 — CID 19908866

IUPACmethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(Cl)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H14Cl2F3NO3/c1-24-14(23)11-3-2-6-21(11)13(22)12(17)9-5-4-8(7-10(9)16)15(18,19)20/h4-5,7,11-12H,2-3,6H2,1H3
InChIKeyVNZWWZLLCWPPQI-UHFFFAOYSA-N
MW384.18 g/mol
LogP3.80
Rot. Bonds3

About methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 19908866) has the molecular formula C15H14Cl2F3NO3 and a molecular weight of 384.18 g/mol. Its IUPAC name is methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID19908866
Molecular FormulaC15H14Cl2F3NO3
Molecular Weight384.18 g/mol
Exact Mass383.03
IUPAC Namemethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(Cl)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H14Cl2F3NO3/c1-24-14(23)11-3-2-6-21(11)13(22)12(17)9-5-4-8(7-10(9)16)15(18,19)20/h4-5,7,11-12H,2-3,6H2,1H3
InChIKeyVNZWWZLLCWPPQI-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate (CID 19908866) is methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(Cl)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VNZWWZLLCWPPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3NO3/c1-24-14(23)11-3-2-6-21(11)13(22)12(17)9-5-4-8(7-10(9)16)15(18,19)20/h4-5,7,11-12H,2-3,6H2,1H3.
What are the key properties of methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 384.18 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 19908866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).