ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate

C23H30O4 — CID 11844955

IUPACethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(OC)c1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30O4/c1-3-27-22(25)20(11-15-5-4-6-19(10-15)26-2)21(24)23-12-16-7-17(13-23)9-18(8-16)14-23/h4-6,10,16-18,20H,3,7-9,11-14H2,1-2H3
InChIKeyXSRHTHISMNMBHV-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.20
Rot. Bonds7

About ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate

ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate (PubChem CID 11844955) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate
PubChem CID11844955
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Nameethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(OC)c1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30O4/c1-3-27-22(25)20(11-15-5-4-6-19(10-15)26-2)21(24)23-12-16-7-17(13-23)9-18(8-16)14-23/h4-6,10,16-18,20H,3,7-9,11-14H2,1-2H3
InChIKeyXSRHTHISMNMBHV-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl (2R)-2-[(3-methoxyphenyl)methyl]-3-(methylamino)propanoate
CID 25418419
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
3-butan-2-yloxy-2-[(3-methoxyphenyl)methyl]-3-oxopropanoic acid
CID 67491904
ethyl 3-amino-4-(3-methoxyphenyl)-2,2-dimethylbutanoate
CID 10934376
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190629
ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate
CID 121473132
1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 3250585
[4-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]butan-2-yl] butanoate
CID 146481361
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate
CID 99809151
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate (CID 11844955) is ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate is CCOC(=O)C(Cc1cccc(OC)c1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate?
The InChIKey is XSRHTHISMNMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-27-22(25)20(11-15-5-4-6-19(10-15)26-2)21(24)23-12-16-7-17(13-23)9-18(8-16)14-23/h4-6,10,16-18,20H,3,7-9,11-14H2,1-2H3.
What are the key properties of ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate?
ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate has a molecular weight of 370.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate is sourced from PubChem (CID 11844955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).