methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate

C21H27NO4 — CID 55916613

IUPACmethyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C21H27NO4/c1-13-5-17(26-12-19(23)25-2)3-4-18(13)22-20(24)21-9-14-6-15(10-21)8-16(7-14)11-21/h3-5,14-16H,6-12H2,1-2H3,(H,22,24)
InChIKeyWLVZWBOPZJCKGO-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.70
Rot. Bonds5

About methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate

methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate (PubChem CID 55916613) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate
PubChem CID55916613
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1
InChIInChI=1S/C21H27NO4/c1-13-5-17(26-12-19(23)25-2)3-4-18(13)22-20(24)21-9-14-6-15(10-21)8-16(7-14)11-21/h3-5,14-16H,6-12H2,1-2H3,(H,22,24)
InChIKeyWLVZWBOPZJCKGO-UHFFFAOYSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(1-aminocyclopropanecarbonyl)amino]-3-methylphenoxy]acetate
CID 119742503
(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide
CID 98464635
methyl 2-[4-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-methylphenoxy]acetate
CID 55916355
6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 47062070
methyl 2-[3-methyl-4-(piperidine-2-carbonylamino)phenoxy]acetate
CID 119299818
N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
CID 119299848
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916233
methyl 2-[3-methyl-4-(morpholine-2-carbonylamino)phenoxy]acetate
CID 119742541
N-(4-amino-2-methoxyphenyl)adamantane-1-carboxamide
CID 5200465
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
tert-butyl 4-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 55978423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate (CID 55916613) is methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate is COC(=O)COc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1.
What is the InChIKey of methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate?
The InChIKey is WLVZWBOPZJCKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-5-17(26-12-19(23)25-2)3-4-18(13)22-20(24)21-9-14-6-15(10-21)8-16(7-14)11-21/h3-5,14-16H,6-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate?
methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate has a molecular weight of 357.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(adamantane-1-carbonylamino)-3-methylphenoxy]acetate is sourced from PubChem (CID 55916613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).