methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate

C18H20O3 — CID 10446600

IUPACmethyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate
SMILESCOC(=O)c1ccc(C23CC4C[C@H](C2)C(=O)[C@@H](C4)C3)cc1
InChIInChI=1S/C18H20O3/c1-21-17(20)12-2-4-15(5-3-12)18-8-11-6-13(9-18)16(19)14(7-11)10-18/h2-5,11,13-14H,6-10H2,1H3/t11?,13-,14+,18?
InChIKeyXZESRFFZOCOPEM-IYBREJCASA-N
MW284.36 g/mol
LogP3.12
Rot. Bonds2

About methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate

methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate (PubChem CID 10446600) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate
PubChem CID10446600
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namemethyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate
SMILESCOC(=O)c1ccc(C23CC4C[C@H](C2)C(=O)[C@@H](C4)C3)cc1
InChIInChI=1S/C18H20O3/c1-21-17(20)12-2-4-15(5-3-12)18-8-11-6-13(9-18)16(19)14(7-11)10-18/h2-5,11,13-14H,6-10H2,1H3/t11?,13-,14+,18?
InChIKeyXZESRFFZOCOPEM-IYBREJCASA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
CID 10601277
methyl 4-[2-(1-adamantylamino)ethyl]benzoate
CID 155665355
methyl 4-(4-hydroxybenzoyl)benzoate;tetracyclo[3.3.1.13,7.01,3]decane
CID 67894619
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
CID 6620649
4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70500842
methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 92654575
methyl 4-[(3R)-3-hydroxy-3-tricyclo[4.2.1.01,4]nonanyl]benzoate
CID 101136309
cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146198441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate?
The IUPAC name of methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate (CID 10446600) is methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate.
What is the SMILES notation for methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate?
The canonical SMILES for methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate is COC(=O)c1ccc(C23CC4C[C@H](C2)C(=O)[C@@H](C4)C3)cc1.
What is the InChIKey of methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate?
The InChIKey is XZESRFFZOCOPEM-IYBREJCASA-N. The full InChI is InChI=1S/C18H20O3/c1-21-17(20)12-2-4-15(5-3-12)18-8-11-6-13(9-18)16(19)14(7-11)10-18/h2-5,11,13-14H,6-10H2,1H3/t11?,13-,14+,18?.
What are the key properties of methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate?
methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,5S)-4-oxo-1-adamantyl]benzoate is sourced from PubChem (CID 10446600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).