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

C16H21ClN2O7 — CID 130442718

IUPAC(2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
SMILESCC(=O)O[C@@H](C(=O)O)C1OCCN(c2cccc(C(C)(C)O)n2)C1=O.Cl
InChIInChI=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
InChIKeyNSMYKXXUARQWEG-MGWDBEAMSA-N
MW388.80 g/mol
LogP0.48
Rot. Bonds5

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 CID130442718
Molecular FormulaC16H21ClN2O7
Molecular Weight388.80 g/mol
Exact Mass388.10
IUPAC Name(2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
SMILESCC(=O)O[C@@H](C(=O)O)C1OCCN(c2cccc(C(C)(C)O)n2)C1=O.Cl
InChIInChI=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
InChIKeyNSMYKXXUARQWEG-MGWDBEAMSA-N
XLogP0.48
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).