(2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride

C17H19ClN4O7 — CID 118591161

IUPAC(2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
SMILESCOc1cc(-n2ccc(N3CCOC([C@@H](OC(C)=O)C(=O)O)C3=O)n2)ccn1.Cl
InChIInChI=1S/C17H18N4O7.ClH/c1-10(22)28-15(17(24)25)14-16(23)20(7-8-27-14)12-4-6-21(19-12)11-3-5-18-13(9-11)26-2;/h3-6,9,14-15H,7-8H2,1-2H3,(H,24,25);1H/t14?,15-;/m1./s1
InChIKeyHHYVGLDTSRTUBY-NUNOUFIPSA-N
MW426.81 g/mol
LogP0.45
Rot. Bonds6

About (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride

(2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride (PubChem CID 118591161) has the molecular formula C17H19ClN4O7 and a molecular weight of 426.81 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
PubChem CID118591161
Molecular FormulaC17H19ClN4O7
Molecular Weight426.81 g/mol
Exact Mass426.09
IUPAC Name(2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
SMILESCOc1cc(-n2ccc(N3CCOC([C@@H](OC(C)=O)C(=O)O)C3=O)n2)ccn1.Cl
InChIInChI=1S/C17H18N4O7.ClH/c1-10(22)28-15(17(24)25)14-16(23)20(7-8-27-14)12-4-6-21(19-12)11-3-5-18-13(9-11)26-2;/h3-6,9,14-15H,7-8H2,1-2H3,(H,24,25);1H/t14?,15-;/m1./s1
InChIKeyHHYVGLDTSRTUBY-NUNOUFIPSA-N
XLogP0.45
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?
The IUPAC name of (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride (CID 118591161) is (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?
The canonical SMILES for (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride is COc1cc(-n2ccc(N3CCOC([C@@H](OC(C)=O)C(=O)O)C3=O)n2)ccn1.Cl.
What is the InChIKey of (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?
The InChIKey is HHYVGLDTSRTUBY-NUNOUFIPSA-N. The full InChI is InChI=1S/C17H18N4O7.ClH/c1-10(22)28-15(17(24)25)14-16(23)20(7-8-27-14)12-4-6-21(19-12)11-3-5-18-13(9-11)26-2;/h3-6,9,14-15H,7-8H2,1-2H3,(H,24,25);1H/t14?,15-;/m1./s1.
What are the key properties of (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride?
(2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride has a molecular weight of 426.81 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 118591161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).