methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate

C23H29NO7 — CID 99991410

IUPACmethyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C23H29NO7/c1-29-20-7-6-15(10-16(20)14-25)18(12-21(27)30-2)23-22(28)19(26)11-17(31-23)13-24-8-4-3-5-9-24/h6-7,10-11,18,25,28H,3-5,8-9,12-14H2,1-2H3/t18-/m0/s1
InChIKeyBXZUQZYPWFWMGE-SFHVURJKSA-N
MW431.49 g/mol
LogP2.53
Rot. Bonds8

About methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate

methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate (PubChem CID 99991410) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
PubChem CID99991410
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Namemethyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C23H29NO7/c1-29-20-7-6-15(10-16(20)14-25)18(12-21(27)30-2)23-22(28)19(26)11-17(31-23)13-24-8-4-3-5-9-24/h6-7,10-11,18,25,28H,3-5,8-9,12-14H2,1-2H3/t18-/m0/s1
InChIKeyBXZUQZYPWFWMGE-SFHVURJKSA-N
XLogP2.53
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99985814
methyl (3S)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
CID 125428144
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 91637586
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124876743
(3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
CID 124878469
methyl 3-(2,4-dimethoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate
CID 91637779
methyl (3S)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-pyridin-3-ylpropanoate
CID 99988203
methyl (3S)-3-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]-3-(3,4-dimethoxyphenyl)propanoate
CID 125122308
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-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]-3-phenylpropanoate
CID 99996401
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
The IUPAC name of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate (CID 99991410) is methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
The canonical SMILES for methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate is COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(CN2CCCCC2)cc(=O)c1O.
What is the InChIKey of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
The InChIKey is BXZUQZYPWFWMGE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29NO7/c1-29-20-7-6-15(10-16(20)14-25)18(12-21(27)30-2)23-22(28)19(26)11-17(31-23)13-24-8-4-3-5-9-24/h6-7,10-11,18,25,28H,3-5,8-9,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate?
methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate has a molecular weight of 431.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(hydroxymethyl)-4-methoxyphenyl]-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanoate is sourced from PubChem (CID 99991410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).