3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate

C13H14Cl3NO4S — CID 18364920

IUPAC3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCC(Cl)(Cl)Cl)CC1c1ccsc1
InChIInChI=1S/C13H14Cl3NO4S/c1-20-11(18)10-5-17(12(19)21-7-13(14,15)16)4-9(10)8-2-3-22-6-8/h2-3,6,9-10H,4-5,7H2,1H3
InChIKeyYWTWBAMFTIBPIK-UHFFFAOYSA-N
MW386.68 g/mol
LogP3.44
Rot. Bonds3

About 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate

3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate (PubChem CID 18364920) has the molecular formula C13H14Cl3NO4S and a molecular weight of 386.68 g/mol. Its IUPAC name is 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate
PubChem CID18364920
Molecular FormulaC13H14Cl3NO4S
Molecular Weight386.68 g/mol
Exact Mass384.97
IUPAC Name3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OCC(Cl)(Cl)Cl)CC1c1ccsc1
InChIInChI=1S/C13H14Cl3NO4S/c1-20-11(18)10-5-17(12(19)21-7-13(14,15)16)4-9(10)8-2-3-22-6-8/h2-3,6,9-10H,4-5,7H2,1H3
InChIKeyYWTWBAMFTIBPIK-UHFFFAOYSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Boc-(+/-)-trans-4-(3-thienyl)-pyrrolidine-3-carboxylic acid
CID 56971989
rac-methyl (3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylate hydrochloride
CID 136584770
(3R,4R)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164626450
rac-methyl (3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylate
CID 59666061
1-allyl-3-(SR)-carbomethoxy-4-(RS)-(3-thienyl)pyrrolidine
CID 70114387
Methyl 4-(thiophen-3-yl)pyrrolidine-3-carboxylate
CID 70212295
(3S,4R)-1-tert-butoxycarbonyl-4-(3-thienyl)pyrrolidine-3-carboxylic acid
CID 2762211
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 7146000
1-[(Tert-butoxy)carbonyl]-4-(thiophen-3-yl)pyrrolidine-3-carboxylic acid
CID 53398417
(3S*,4S*)-4-propyl-1-(3-thienylacetyl)pyrrolidine-3-carboxylic acid
CID 70746769
Methyl 3-methyl-1-(3-thiophen-3-ylpropanoyl)pyrrolidine-3-carboxylate
CID 71970210
1-Tert-butyl 3-methyl 4-(thiophen-3-yl)pyrrolidine-1,3-dicarboxylate
CID 75481212

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate (CID 18364920) is 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OCC(Cl)(Cl)Cl)CC1c1ccsc1.
What is the InChIKey of 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
The InChIKey is YWTWBAMFTIBPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO4S/c1-20-11(18)10-5-17(12(19)21-7-13(14,15)16)4-9(10)8-2-3-22-6-8/h2-3,6,9-10H,4-5,7H2,1H3.
What are the key properties of 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate?
3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate has a molecular weight of 386.68 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-(2,2,2-trichloroethyl) 4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 18364920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).