methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate

C22H29NO4 — CID 75402925

IUPACmethyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)C(C)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-14(21(25)23-13-20(24)26-2)27-19-5-3-18(4-6-19)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3,(H,23,25)
InChIKeyOUKMOKQSDXGHLH-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.21
Rot. Bonds6

About methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate

methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate (PubChem CID 75402925) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate
PubChem CID75402925
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namemethyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)C(C)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-14(21(25)23-13-20(24)26-2)27-19-5-3-18(4-6-19)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3,(H,23,25)
InChIKeyOUKMOKQSDXGHLH-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(4-chlorophenoxy)propanoylamino]acetate
CID 43404771
N-[4-(1-adamantyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133201667
[4-(1-adamantyl)phenyl] 3-acetamidopropanoate
CID 8892036
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
ethyl 2-[2-(4-methoxyphenoxy)propanoylamino]acetate
CID 47257620
[4-(1-adamantyl)phenyl] N-propylcarbamate
CID 5154049
N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132947601
(2R)-N-[4-(1-adamantyl)phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 92677788
(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 99948868
(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-bromophenoxy)propanamide
CID 7929464
(2S)-N'-[2-(1-adamantyl)acetyl]-2-(4-chlorophenoxy)propanehydrazide
CID 7917939
(2R)-N'-[2-(1-adamantyl)acetyl]-2-phenoxypropanehydrazide
CID 7742298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate?
The IUPAC name of methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate (CID 75402925) is methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate.
What is the SMILES notation for methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate?
The canonical SMILES for methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate is COC(=O)CNC(=O)C(C)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate?
The InChIKey is OUKMOKQSDXGHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-14(21(25)23-13-20(24)26-2)27-19-5-3-18(4-6-19)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate?
methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate has a molecular weight of 371.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(1-adamantyl)phenoxy]propanoylamino]acetate is sourced from PubChem (CID 75402925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).