methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate

C17H26NO4+ — CID 7165734

IUPACmethyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)C[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C17H25NO4/c1-13-7-9-18(10-8-13)11-15(19)12-22-16-5-3-14(4-6-16)17(20)21-2/h3-6,13,15,19H,7-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyUYQFCHQRLSEDSW-OAHLLOKOSA-O
MW308.40 g/mol
LogP0.53
Rot. Bonds6

About methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate

methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate (PubChem CID 7165734) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
PubChem CID7165734
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Namemethyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)C[NH+]2CCC(C)CC2)cc1
InChIInChI=1S/C17H25NO4/c1-13-7-9-18(10-8-13)11-15(19)12-22-16-5-3-14(4-6-16)17(20)21-2/h3-6,13,15,19H,7-12H2,1-2H3/p+1/t15-/m1/s1
InChIKeyUYQFCHQRLSEDSW-OAHLLOKOSA-O
XLogP0.53
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate with MolForge

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Related Compounds

(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7166476
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125580
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
CID 7414829
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate (CID 7165734) is methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate is COC(=O)c1ccc(OC[C@H](O)C[NH+]2CCC(C)CC2)cc1.
What is the InChIKey of methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate?
The InChIKey is UYQFCHQRLSEDSW-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H25NO4/c1-13-7-9-18(10-8-13)11-15(19)12-22-16-5-3-14(4-6-16)17(20)21-2/h3-6,13,15,19H,7-12H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate?
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate has a molecular weight of 308.40 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate is sourced from PubChem (CID 7165734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).