2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid

C20H23FN2O3S — CID 11670616

IUPAC2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12
InChIInChI=1S/C20H23FN2O3S/c21-16-1-2-18-14(9-16)3-8-26-20(18)4-6-23(7-5-20)11-15(19(24)25)10-17-12-27-13-22-17/h1-2,9,12-13,15H,3-8,10-11H2,(H,24,25)
InChIKeyRLPDXXFSSZEGOS-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.09
Rot. Bonds5

About 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid

2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 11670616) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid
PubChem CID11670616
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12
InChIInChI=1S/C20H23FN2O3S/c21-16-1-2-18-14(9-16)3-8-26-20(18)4-6-23(7-5-20)11-15(19(24)25)10-17-12-27-13-22-17/h1-2,9,12-13,15H,3-8,10-11H2,(H,24,25)
InChIKeyRLPDXXFSSZEGOS-UHFFFAOYSA-N
XLogP3.09
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid (CID 11670616) is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid is O=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1cc(F)ccc12.
What is the InChIKey of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid?
The InChIKey is RLPDXXFSSZEGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c21-16-1-2-18-14(9-16)3-8-26-20(18)4-6-23(7-5-20)11-15(19(24)25)10-17-12-27-13-22-17/h1-2,9,12-13,15H,3-8,10-11H2,(H,24,25).
What are the key properties of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid?
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 11670616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).