methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate

C23H33NO5 — CID 9450030

IUPACmethyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CNCC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C23H33NO5/c1-27-21-8-18(22(26)28-2)3-4-20(21)29-13-19(25)12-24-14-23-9-15-5-16(10-23)7-17(6-15)11-23/h3-4,8,15-17,19,24-25H,5-7,9-14H2,1-2H3/t15?,16?,17?,19-,23?/m1/s1
InChIKeyIHUOZBZJRTZWBZ-YLSHDAJPSA-N
MW403.52 g/mol
LogP3.03
Rot. Bonds9

About methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate

methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate (PubChem CID 9450030) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
PubChem CID9450030
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Namemethyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CNCC23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C23H33NO5/c1-27-21-8-18(22(26)28-2)3-4-20(21)29-13-19(25)12-24-14-23-9-15-5-16(10-23)7-17(6-15)11-23/h3-4,8,15-17,19,24-25H,5-7,9-14H2,1-2H3/t15?,16?,17?,19-,23?/m1/s1
InChIKeyIHUOZBZJRTZWBZ-YLSHDAJPSA-N
XLogP3.03
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-(1-adamantyl)-2-oxoethoxy]-3-methoxybenzoate
CID 35964734
methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate
CID 8002711
methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 4801616
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
CID 72704374
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(2-phenylethyl)benzamide
CID 72703342
methyl 4-[2-hydroxy-3-[4-(methylcarbamoyl)piperidin-1-yl]propoxy]-3-methoxybenzoate
CID 55476652
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[(2R)-2-hydroxy-3-(2-methoxy-4-methoxycarbonylphenoxy)propyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 8002710
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
2-[4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]-2-methoxyphenoxy]acetamide
CID 9086076
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate (CID 9450030) is methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate is COC(=O)c1ccc(OC[C@H](O)CNCC23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate?
The InChIKey is IHUOZBZJRTZWBZ-YLSHDAJPSA-N. The full InChI is InChI=1S/C23H33NO5/c1-27-21-8-18(22(26)28-2)3-4-20(21)29-13-19(25)12-24-14-23-9-15-5-16(10-23)7-17(6-15)11-23/h3-4,8,15-17,19,24-25H,5-7,9-14H2,1-2H3/t15?,16?,17?,19-,23?/m1/s1.
What are the key properties of methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate?
methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate has a molecular weight of 403.52 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate is sourced from PubChem (CID 9450030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).