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

C14H13Cl2FN2O2 — CID 66752892

IUPAC2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
SMILESFc1cc(Cl)c(O[C@H](c2ncco2)C2CCNC2)c(Cl)c1
InChIInChI=1S/C14H13Cl2FN2O2/c15-10-5-9(17)6-11(16)13(10)21-12(8-1-2-18-7-8)14-19-3-4-20-14/h3-6,8,12,18H,1-2,7H2/t8?,12-/m0/s1
InChIKeyDNXIBGPWMASFHH-MYIOLCAUSA-N
MW331.17 g/mol
LogP3.85
Rot. Bonds4

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

2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole (PubChem CID 66752892) has the molecular formula C14H13Cl2FN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
PubChem CID66752892
Molecular FormulaC14H13Cl2FN2O2
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
SMILESFc1cc(Cl)c(O[C@H](c2ncco2)C2CCNC2)c(Cl)c1
InChIInChI=1S/C14H13Cl2FN2O2/c15-10-5-9(17)6-11(16)13(10)21-12(8-1-2-18-7-8)14-19-3-4-20-14/h3-6,8,12,18H,1-2,7H2/t8?,12-/m0/s1
InChIKeyDNXIBGPWMASFHH-MYIOLCAUSA-N
XLogP3.85
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(S)-(2,6-dichloro-4-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 66752344
2-[(R)-(2,4-dichloro-6-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752325
2-[(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 87135408
2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 66753273
3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 66752522
2-[(2,3-dichlorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752243
2-[(S)-(3-chlorophenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752169
2-[(S)-(3-chloro-2-methylphenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 66752695
2-[(S)-(4-chloro-2-cyclohexylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752330
3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 66752590
2-[(R)-(2-methylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752684
2-[(2-methoxyphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752882

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The IUPAC name of 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole (CID 66752892) is 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The canonical SMILES for 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole is Fc1cc(Cl)c(O[C@H](c2ncco2)C2CCNC2)c(Cl)c1.
What is the InChIKey of 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The InChIKey is DNXIBGPWMASFHH-MYIOLCAUSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O2/c15-10-5-9(17)6-11(16)13(10)21-12(8-1-2-18-7-8)14-19-3-4-20-14/h3-6,8,12,18H,1-2,7H2/t8?,12-/m0/s1.
What are the key properties of 2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
2-[(S)-(2,6-dichloro-4-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole has a molecular weight of 331.17 g/mol, XLogP of 3.85, 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-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole is sourced from PubChem (CID 66752892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).