methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate

C17H25NO6 — CID 8002711

IUPACmethyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CNC[C@@H]2CCCO2)c(OC)c1
InChIInChI=1S/C17H25NO6/c1-21-16-8-12(17(20)22-2)5-6-15(16)24-11-13(19)9-18-10-14-4-3-7-23-14/h5-6,8,13-14,18-19H,3-4,7,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyDMMWTSIUZPDQFP-KGLIPLIRSA-N
MW339.39 g/mol
LogP0.99
Rot. Bonds9

About methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate

methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate (PubChem CID 8002711) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate
PubChem CID8002711
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Namemethyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CNC[C@@H]2CCCO2)c(OC)c1
InChIInChI=1S/C17H25NO6/c1-21-16-8-12(17(20)22-2)5-6-15(16)24-11-13(19)9-18-10-14-4-3-7-23-14/h5-6,8,13-14,18-19H,3-4,7,9-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyDMMWTSIUZPDQFP-KGLIPLIRSA-N
XLogP0.99
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-(2-methoxy-4-methoxycarbonylphenoxy)propyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 8002710
1-(3-methoxyphenoxy)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60633751
methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
CID 9450030
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 54847965
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322
methyl 4-[2-hydroxy-3-[4-(methylcarbamoyl)piperidin-1-yl]propoxy]-3-methoxybenzoate
CID 55476652
1-[(2-methylpropan-2-yl)oxy]-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60634018
(2R)-3-(2,6-dimethoxyphenoxy)-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propan-1-amine
CID 915883
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate (CID 8002711) is methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate is COC(=O)c1ccc(OC[C@H](O)CNC[C@@H]2CCCO2)c(OC)c1.
What is the InChIKey of methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate?
The InChIKey is DMMWTSIUZPDQFP-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25NO6/c1-21-16-8-12(17(20)22-2)5-6-15(16)24-11-13(19)9-18-10-14-4-3-7-23-14/h5-6,8,13-14,18-19H,3-4,7,9-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate?
methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate has a molecular weight of 339.39 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate is sourced from PubChem (CID 8002711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).