1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate

C19H18FNO4S — CID 146252860

IUPAC1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)[C@@H]1CSCC(c2ccc(F)cc2)N1
InChIInChI=1S/C19H18FNO4S/c20-14-4-2-13(3-5-14)15-9-26-10-16(21-15)19(22)23-8-12-1-6-17-18(7-12)25-11-24-17/h1-7,15-16,21H,8-11H2/t15?,16-/m0/s1
InChIKeyXDBUDYLZQZKKIN-LYKKTTPLSA-N
MW375.42 g/mol
LogP3.04
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate

1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate (PubChem CID 146252860) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate
PubChem CID146252860
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Name1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate
SMILESO=C(OCc1ccc2c(c1)OCO2)[C@@H]1CSCC(c2ccc(F)cc2)N1
InChIInChI=1S/C19H18FNO4S/c20-14-4-2-13(3-5-14)15-9-26-10-16(21-15)19(22)23-8-12-1-6-17-18(7-12)25-11-24-17/h1-7,15-16,21H,8-11H2/t15?,16-/m0/s1
InChIKeyXDBUDYLZQZKKIN-LYKKTTPLSA-N
XLogP3.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate (CID 146252860) is 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate is O=C(OCc1ccc2c(c1)OCO2)[C@@H]1CSCC(c2ccc(F)cc2)N1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate?
The InChIKey is XDBUDYLZQZKKIN-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H18FNO4S/c20-14-4-2-13(3-5-14)15-9-26-10-16(21-15)19(22)23-8-12-1-6-17-18(7-12)25-11-24-17/h1-7,15-16,21H,8-11H2/t15?,16-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate?
1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl (3R)-5-(4-fluorophenyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 146252860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).