(2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride

C16H21ClN2O7 — CID 130442718

About (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride

(2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride (PubChem CID 130442718) has the molecular formula C16H21ClN2O7 and a molecular weight of 388.80 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
• PubChem CID: 130442718
• Molecular Formula: C16H21ClN2O7
• Molecular Weight: 388.80 g/mol
• Exact Mass: 388.10
• IUPAC Name: (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
• SMILES: CC(=O)O[C@@H](C(=O)O)C1OCCN(c2cccc(C(C)(C)O)n2)C1=O.Cl
• InChI: InChI=1S/C16H20N2O7.ClH/c1-9(19)25-13(15(21)22)12-14(20)18(7-8-24-12)11-6-4-5-10(17-11)16(2,3)23;/h4-6,12-13,23H,7-8H2,1-3H3,(H,21,22);1H/t12?,13-;/m1./s1
• InChIKey: NSMYKXXUARQWEG-MGWDBEAMSA-N
• XLogP: 0.48
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.80
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?

The IUPAC name of (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride (CID 130442718) is (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride.

What is the SMILES notation for (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?

The canonical SMILES for (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride is CC(=O)O[C@@H](C(=O)O)C1OCCN(c2cccc(C(C)(C)O)n2)C1=O.Cl.

What is the InChIKey of (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?

The InChIKey is NSMYKXXUARQWEG-MGWDBEAMSA-N. The full InChI is InChI=1S/C16H20N2O7.ClH/c1-9(19)25-13(15(21)22)12-14(20)18(7-8-24-12)11-6-4-5-10(17-11)16(2,3)23;/h4-6,12-13,23H,7-8H2,1-3H3,(H,21,22);1H/t12?,13-;/m1./s1.

What are the key properties of (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?

(2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride has a molecular weight of 388.80 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 130442718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).