2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole

C15H16Cl2N2O2 — CID 66752344

IUPAC2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
SMILESCc1cc(Cl)c(O[C@H](c2ncco2)C2CCNC2)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2/c1-9-6-11(16)14(12(17)7-9)21-13(10-2-3-18-8-10)15-19-4-5-20-15/h4-7,10,13,18H,2-3,8H2,1H3/t10?,13-/m0/s1
InChIKeyXIFCREKAJFMUSO-HQVZTVAUSA-N
MW327.21 g/mol
LogP4.02
Rot. Bonds4

About 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole

2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole (PubChem CID 66752344) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
PubChem CID66752344
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
SMILESCc1cc(Cl)c(O[C@H](c2ncco2)C2CCNC2)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2/c1-9-6-11(16)14(12(17)7-9)21-13(10-2-3-18-8-10)15-19-4-5-20-15/h4-7,10,13,18H,2-3,8H2,1H3/t10?,13-/m0/s1
InChIKeyXIFCREKAJFMUSO-HQVZTVAUSA-N
XLogP4.02
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The IUPAC name of 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole (CID 66752344) is 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The canonical SMILES for 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole is Cc1cc(Cl)c(O[C@H](c2ncco2)C2CCNC2)c(Cl)c1.
What is the InChIKey of 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The InChIKey is XIFCREKAJFMUSO-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-9-6-11(16)14(12(17)7-9)21-13(10-2-3-18-8-10)15-19-4-5-20-15/h4-7,10,13,18H,2-3,8H2,1H3/t10?,13-/m0/s1.
What are the key properties of 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole has a molecular weight of 327.21 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole is sourced from PubChem (CID 66752344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).