methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate

C12H11Cl2F3N2O2 — CID 2775333

IUPACmethyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cl)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-3-7(13)5-19(9)10-8(14)2-6(4-18-10)12(15,16)17/h2,4,7,9H,3,5H2,1H3
InChIKeyPPEKBMWOZHUDPV-UHFFFAOYSA-N
MW343.13 g/mol
LogP3.11
Rot. Bonds2

About methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate

methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 2775333) has the molecular formula C12H11Cl2F3N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID2775333
Molecular FormulaC12H11Cl2F3N2O2
Molecular Weight343.13 g/mol
Exact Mass342.01
IUPAC Namemethyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Cl)CN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-3-7(13)5-19(9)10-8(14)2-6(4-18-10)12(15,16)17/h2,4,7,9H,3,5H2,1H3
InChIKeyPPEKBMWOZHUDPV-UHFFFAOYSA-N
XLogP3.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate (CID 2775333) is methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(Cl)CN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is PPEKBMWOZHUDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-3-7(13)5-19(9)10-8(14)2-6(4-18-10)12(15,16)17/h2,4,7,9H,3,5H2,1H3.
What are the key properties of methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate?
methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 343.13 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 2775333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).