2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

C20H33NO3 — CID 58291387

IUPAC2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(N)=O)(C3)C1)C2
InChIInChI=1S/C20H33NO3/c1-6-17(2,3)16(23)24-18(4,5)20-10-13-7-14(11-20)9-19(8-13,12-20)15(21)22/h13-14H,6-12H2,1-5H3,(H2,21,22)
InChIKeyYKLLWJFMTATQQP-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.82
Rot. Bonds5

About 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 58291387) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
PubChem CID58291387
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(N)=O)(C3)C1)C2
InChIInChI=1S/C20H33NO3/c1-6-17(2,3)16(23)24-18(4,5)20-10-13-7-14(11-20)9-19(8-13,12-20)15(21)22/h13-14H,6-12H2,1-5H3,(H2,21,22)
InChIKeyYKLLWJFMTATQQP-UHFFFAOYSA-N
XLogP3.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 5-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]adamantane-1,3-dicarboxylate
CID 71176516
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
2-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)propan-2-yl 2,2-dimethylbutanoate
CID 163601254
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
3-aminoadamantane-1-carboxamide
CID 67083536
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
CID 59503074
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (CID 58291387) is 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C(N)=O)(C3)C1)C2.
What is the InChIKey of 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is YKLLWJFMTATQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-6-17(2,3)16(23)24-18(4,5)20-10-13-7-14(11-20)9-19(8-13,12-20)15(21)22/h13-14H,6-12H2,1-5H3,(H2,21,22).
What are the key properties of 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 335.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 58291387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).