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

C14H14ClFN2O2 — CID 66753273

IUPAC2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
SMILESFc1cc(Cl)ccc1O[C@H](c1ncco1)C1CCNC1
InChIInChI=1S/C14H14ClFN2O2/c15-10-1-2-12(11(16)7-10)20-13(9-3-4-17-8-9)14-18-5-6-19-14/h1-2,5-7,9,13,17H,3-4,8H2/t9?,13-/m0/s1
InChIKeyURZBCMUMNJYHTF-NCWAPJAISA-N
MW296.73 g/mol
LogP3.20
Rot. Bonds4

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

2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole (PubChem CID 66753273) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
PubChem CID66753273
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
SMILESFc1cc(Cl)ccc1O[C@H](c1ncco1)C1CCNC1
InChIInChI=1S/C14H14ClFN2O2/c15-10-1-2-12(11(16)7-10)20-13(9-3-4-17-8-9)14-18-5-6-19-14/h1-2,5-7,9,13,17H,3-4,8H2/t9?,13-/m0/s1
InChIKeyURZBCMUMNJYHTF-NCWAPJAISA-N
XLogP3.20
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The IUPAC name of 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole (CID 66753273) is 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The canonical SMILES for 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole is Fc1cc(Cl)ccc1O[C@H](c1ncco1)C1CCNC1.
What is the InChIKey of 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
The InChIKey is URZBCMUMNJYHTF-NCWAPJAISA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c15-10-1-2-12(11(16)7-10)20-13(9-3-4-17-8-9)14-18-5-6-19-14/h1-2,5-7,9,13,17H,3-4,8H2/t9?,13-/m0/s1.
What are the key properties of 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole?
2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole has a molecular weight of 296.73 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole is sourced from PubChem (CID 66753273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).