methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

C13H14Cl3NO3S — CID 107297818

IUPACmethyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1CC1CCSC1
InChIInChI=1S/C13H14Cl3NO3S/c1-20-12(19)10-4-9(11(18)13(14,15)16)6-17(10)5-8-2-3-21-7-8/h4,6,8H,2-3,5,7H2,1H3
InChIKeyPPIXBZZMQWNKEM-UHFFFAOYSA-N
MW370.69 g/mol
LogP3.58
Rot. Bonds4

About methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 107297818) has the molecular formula C13H14Cl3NO3S and a molecular weight of 370.69 g/mol. Its IUPAC name is methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID107297818
Molecular FormulaC13H14Cl3NO3S
Molecular Weight370.69 g/mol
Exact Mass368.98
IUPAC Namemethyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1CC1CCSC1
InChIInChI=1S/C13H14Cl3NO3S/c1-20-12(19)10-4-9(11(18)13(14,15)16)6-17(10)5-8-2-3-21-7-8/h4,6,8H,2-3,5,7H2,1H3
InChIKeyPPIXBZZMQWNKEM-UHFFFAOYSA-N
XLogP3.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.69
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 107297818) is methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1CC1CCSC1.
What is the InChIKey of methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is PPIXBZZMQWNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO3S/c1-20-12(19)10-4-9(11(18)13(14,15)16)6-17(10)5-8-2-3-21-7-8/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 370.69 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 107297818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).