methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate

C21H27NO4 — CID 9378234

IUPACmethyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C21H27NO4/c1-13-3-4-16(19(24)26-2)6-17(13)22-18(23)11-20-7-14-5-15(8-20)10-21(25,9-14)12-20/h3-4,6,14-15,25H,5,7-12H2,1-2H3,(H,22,23)/t14-,15+,20?,21?
InChIKeyIHPKGRZLWAMAMP-XFKLWTPLSA-N
MW357.45 g/mol
LogP3.44
Rot. Bonds4

About methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate (PubChem CID 9378234) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate
PubChem CID9378234
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C21H27NO4/c1-13-3-4-16(19(24)26-2)6-17(13)22-18(23)11-20-7-14-5-15(8-20)10-21(25,9-14)12-20/h3-4,6,14-15,25H,5,7-12H2,1-2H3,(H,22,23)/t14-,15+,20?,21?
InChIKeyIHPKGRZLWAMAMP-XFKLWTPLSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetamide
CID 9034291
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458908
2-(3-hydroxy-1-adamantyl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 24540776
dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 3000178
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 17421165
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 9270815
N-[4-[[2-(3-hydroxy-1-adamantyl)acetyl]amino]phenyl]-3-methylbutanamide
CID 42944699
methyl 4-methyl-3-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]benzoate
CID 102610803
methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
CID 7920453
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate (CID 9378234) is methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1.
What is the InChIKey of methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is IHPKGRZLWAMAMP-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-3-4-16(19(24)26-2)6-17(13)22-18(23)11-20-7-14-5-15(8-20)10-21(25,9-14)12-20/h3-4,6,14-15,25H,5,7-12H2,1-2H3,(H,22,23)/t14-,15+,20?,21?.
What are the key properties of methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 357.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9378234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).