tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate

C24H28FNO4S — CID 70861760

IUPACtert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc(Sc2cccc(F)c2)ccc1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H28FNO4S/c1-5-29-22(27)21-14-19(31-18-8-6-7-17(25)13-18)9-10-20(21)16-11-12-26(15-16)23(28)30-24(2,3)4/h6-10,13-14,16H,5,11-12,15H2,1-4H3
InChIKeySQAVGYGZFDGVRQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate (PubChem CID 70861760) has the molecular formula C24H28FNO4S and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate
PubChem CID70861760
Molecular FormulaC24H28FNO4S
Molecular Weight445.56 g/mol
Exact Mass445.17
IUPAC Nametert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1cc(Sc2cccc(F)c2)ccc1C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H28FNO4S/c1-5-29-22(27)21-14-19(31-18-8-6-7-17(25)13-18)9-10-20(21)16-11-12-26(15-16)23(28)30-24(2,3)4/h6-10,13-14,16H,5,11-12,15H2,1-4H3
InChIKeySQAVGYGZFDGVRQ-UHFFFAOYSA-N
XLogP5.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate (CID 70861760) is tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate is CCOC(=O)c1cc(Sc2cccc(F)c2)ccc1C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate?
The InChIKey is SQAVGYGZFDGVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4S/c1-5-29-22(27)21-14-19(31-18-8-6-7-17(25)13-18)9-10-20(21)16-11-12-26(15-16)23(28)30-24(2,3)4/h6-10,13-14,16H,5,11-12,15H2,1-4H3.
What are the key properties of tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-ethoxycarbonyl-4-(3-fluorophenyl)sulfanylphenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70861760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).