methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate

C21H27N3O4 — CID 35170591

IUPACmethyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-27-21(26)17-5-7-20(8-6-17)28-16-19(25)15-24-12-10-23(11-13-24)14-18-4-2-3-9-22-18/h2-9,19,25H,10-16H2,1H3/t19-/m0/s1
InChIKeyZHNJIIHUUMVOQB-IBGZPJMESA-N
MW385.46 g/mol
LogP1.43
Rot. Bonds8

About methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate

methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate (PubChem CID 35170591) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
PubChem CID35170591
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-27-21(26)17-5-7-20(8-6-17)28-16-19(25)15-24-12-10-23(11-13-24)14-18-4-2-3-9-22-18/h2-9,19,25H,10-16H2,1H3/t19-/m0/s1
InChIKeyZHNJIIHUUMVOQB-IBGZPJMESA-N
XLogP1.43
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate with MolForge

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Related Compounds

methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
CID 2937127
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809
methyl 4-[(2S)-2-hydroxy-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propoxy]benzoate
CID 34531234
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616
1-[4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 1094949
methyl 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 55470076
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031
1-[(3-methoxyphenyl)methoxy]-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-ol
CID 134055442
methyl 4-[(2R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]benzoate
CID 42559903

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate (CID 35170591) is methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OC[C@@H](O)CN2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate?
The InChIKey is ZHNJIIHUUMVOQB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O4/c1-27-21(26)17-5-7-20(8-6-17)28-16-19(25)15-24-12-10-23(11-13-24)14-18-4-2-3-9-22-18/h2-9,19,25H,10-16H2,1H3/t19-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate?
methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate has a molecular weight of 385.46 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 35170591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).