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

C19H27FN2O3S — CID 55331416

IUPACtert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O3S/c1-19(2,3)25-18(24)22-12-4-6-16(22)17(23)21-11-5-13-26-15-9-7-14(20)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,23)
InChIKeyLQGHCCLGECIJIE-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.82
Rot. Bonds6

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

tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 55331416) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID55331416
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Nametert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O3S/c1-19(2,3)25-18(24)22-12-4-6-16(22)17(23)21-11-5-13-26-15-9-7-14(20)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,23)
InChIKeyLQGHCCLGECIJIE-UHFFFAOYSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate (CID 55331416) is tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCCCSc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LQGHCCLGECIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c1-19(2,3)25-18(24)22-12-4-6-16(22)17(23)21-11-5-13-26-15-9-7-14(20)8-10-15/h7-10,16H,4-6,11-13H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-fluorophenyl)sulfanylpropylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55331416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).