methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate

C20H23NO6 — CID 99996401

IUPACmethyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C20H23NO6/c1-25-18(23)12-16(14-5-3-2-4-6-14)20-19(24)17(22)11-15(27-20)13-21-7-9-26-10-8-21/h2-6,11,16,24H,7-10,12-13H2,1H3/t16-/m0/s1
InChIKeyNHLLDMJQIDXKTI-INIZCTEOSA-N
MW373.41 g/mol
LogP1.87
Rot. Bonds6

About methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate

methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate (PubChem CID 99996401) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
PubChem CID99996401
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namemethyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCOCC2)cc(=O)c1O
InChIInChI=1S/C20H23NO6/c1-25-18(23)12-16(14-5-3-2-4-6-14)20-19(24)17(22)11-15(27-20)13-21-7-9-26-10-8-21/h2-6,11,16,24H,7-10,12-13H2,1H3/t16-/m0/s1
InChIKeyNHLLDMJQIDXKTI-INIZCTEOSA-N
XLogP1.87
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99984912
methyl (3S)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-phenylpropanoate
CID 124878472
methyl 3-(1,3-benzodioxol-5-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636664
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99985814
methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 125430087
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
methyl 3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-pyridin-3-ylpropanoate
CID 110204149
methyl (3S)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-phenylpropanoate
CID 97263954
methyl 4-[(1S)-1-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-methoxy-3-oxopropyl]benzoate
CID 124876870
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
methyl (3R)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]-3-(4-methylsulfanylphenyl)propanoate
CID 124876034

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate (CID 99996401) is methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate is COC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCOCC2)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
The InChIKey is NHLLDMJQIDXKTI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO6/c1-25-18(23)12-16(14-5-3-2-4-6-14)20-19(24)17(22)11-15(27-20)13-21-7-9-26-10-8-21/h2-6,11,16,24H,7-10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate?
methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate has a molecular weight of 373.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 99996401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).