3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid

C20H31NO5 — CID 20761298

IUPAC3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C20H31NO5/c1-4-18(2,3)17(25)26-6-5-21-15(22)19-8-13-7-14(9-19)11-20(10-13,12-19)16(23)24/h13-14H,4-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyZTIWBTTXRUKLAV-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.75
Rot. Bonds7

About 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid

3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid (PubChem CID 20761298) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid
PubChem CID20761298
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2
InChIInChI=1S/C20H31NO5/c1-4-18(2,3)17(25)26-6-5-21-15(22)19-8-13-7-14(9-19)11-20(10-13,12-19)16(23)24/h13-14H,4-12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyZTIWBTTXRUKLAV-UHFFFAOYSA-N
XLogP2.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 58291387
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
adamantane-1,3-dicarbohydrazide
CID 122207012

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid (CID 20761298) is 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid is CCC(C)(C)C(=O)OCCNC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2.
What is the InChIKey of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid?
The InChIKey is ZTIWBTTXRUKLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-4-18(2,3)17(25)26-6-5-21-15(22)19-8-13-7-14(9-19)11-20(10-13,12-19)16(23)24/h13-14H,4-12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid?
3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid has a molecular weight of 365.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 20761298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).