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

C15H17ClN2O4 — CID 155535696

IUPACphenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCl.O=C(Oc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1
InChIInChI=1S/C15H16N2O4.ClH/c18-15(20-12-6-2-1-3-7-12)13-9-14(17-21-13)19-10-11-5-4-8-16-11;/h1-3,6-7,9,11,16H,4-5,8,10H2;1H/t11-;/m0./s1
InChIKeyHQNXKQZUPGQMPB-MERQFXBCSA-N
MW324.76 g/mol
LogP2.45
Rot. Bonds5

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

phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride (PubChem CID 155535696) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namephenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride
PubChem CID155535696
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Namephenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride
SMILESCl.O=C(Oc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1
InChIInChI=1S/C15H16N2O4.ClH/c18-15(20-12-6-2-1-3-7-12)13-9-14(17-21-13)19-10-11-5-4-8-16-11;/h1-3,6-7,9,11,16H,4-5,8,10H2;1H/t11-;/m0./s1
InChIKeyHQNXKQZUPGQMPB-MERQFXBCSA-N
XLogP2.45
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride?
The IUPAC name of phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride (CID 155535696) is phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride.
What is the SMILES notation for phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride?
The canonical SMILES for phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride is Cl.O=C(Oc1ccccc1)c1cc(OC[C@@H]2CCCN2)no1.
What is the InChIKey of phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride?
The InChIKey is HQNXKQZUPGQMPB-MERQFXBCSA-N. The full InChI is InChI=1S/C15H16N2O4.ClH/c18-15(20-12-6-2-1-3-7-12)13-9-14(17-21-13)19-10-11-5-4-8-16-11;/h1-3,6-7,9,11,16H,4-5,8,10H2;1H/t11-;/m0./s1.
What are the key properties of phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride?
phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride has a molecular weight of 324.76 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]-1,2-oxazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 155535696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).