5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride

C16H21ClN2O3 — CID 155519057

IUPAC5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride
SMILESCc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl
InChIInChI=1S/C16H20N2O3.ClH/c1-12-4-2-6-14(8-12)19-11-15-9-16(18-21-15)20-10-13-5-3-7-17-13;/h2,4,6,8-9,13,17H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1
InChIKeyOZSRCOCMYFXYJX-ZOWNYOTGSA-N
MW324.81 g/mol
LogP3.11
Rot. Bonds6

About 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride

5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride (PubChem CID 155519057) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride
PubChem CID155519057
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride
SMILESCc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl
InChIInChI=1S/C16H20N2O3.ClH/c1-12-4-2-6-14(8-12)19-11-15-9-16(18-21-15)20-10-13-5-3-7-17-13;/h2,4,6,8-9,13,17H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1
InChIKeyOZSRCOCMYFXYJX-ZOWNYOTGSA-N
XLogP3.11
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride (CID 155519057) is 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride is Cc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl.
What is the InChIKey of 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
The InChIKey is OZSRCOCMYFXYJX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H20N2O3.ClH/c1-12-4-2-6-14(8-12)19-11-15-9-16(18-21-15)20-10-13-5-3-7-17-13;/h2,4,6,8-9,13,17H,3,5,7,10-11H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride?
5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride has a molecular weight of 324.81 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenoxy)methyl]-3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 155519057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).