tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C19H27FN2O2S — CID 113424552

IUPACtert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCSc3c(F)cccc32)C1
InChIInChI=1S/C19H27FN2O2S/c1-19(2,3)24-18(23)22-9-7-13(12-22)11-21-16-8-10-25-17-14(16)5-4-6-15(17)20/h4-6,13,16,21H,7-12H2,1-3H3
InChIKeyABOPNUJFZVWXSQ-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.21
Rot. Bonds3

About tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 113424552) has the molecular formula C19H27FN2O2S and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID113424552
Molecular FormulaC19H27FN2O2S
Molecular Weight366.50 g/mol
Exact Mass366.18
IUPAC Nametert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC2CCSc3c(F)cccc32)C1
InChIInChI=1S/C19H27FN2O2S/c1-19(2,3)24-18(23)22-9-7-13(12-22)11-21-16-8-10-25-17-14(16)5-4-6-15(17)20/h4-6,13,16,21H,7-12H2,1-3H3
InChIKeyABOPNUJFZVWXSQ-UHFFFAOYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 113424552) is tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC2CCSc3c(F)cccc32)C1.
What is the InChIKey of tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ABOPNUJFZVWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2S/c1-19(2,3)24-18(23)22-9-7-13(12-22)11-21-16-8-10-25-17-14(16)5-4-6-15(17)20/h4-6,13,16,21H,7-12H2,1-3H3.
What are the key properties of tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 113424552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).