methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate

C17H29NO2 — CID 134907868

IUPACmethyl 2-(1-adamantylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C17H29NO2/c1-16(2,3)14(15(19)20-4)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,5-10H2,1-4H3
InChIKeyUYQABFDFBAYNIB-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate

methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate (PubChem CID 134907868) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1-adamantylamino)-3,3-dimethylbutanoate
PubChem CID134907868
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namemethyl 2-(1-adamantylamino)-3,3-dimethylbutanoate
SMILESCOC(=O)C(NC12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C17H29NO2/c1-16(2,3)14(15(19)20-4)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,5-10H2,1-4H3
InChIKeyUYQABFDFBAYNIB-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate (CID 134907868) is methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate is COC(=O)C(NC12CC3CC(CC(C3)C1)C2)C(C)(C)C.
What is the InChIKey of methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate?
The InChIKey is UYQABFDFBAYNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-16(2,3)14(15(19)20-4)18-17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,5-10H2,1-4H3.
What are the key properties of methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate?
methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate has a molecular weight of 279.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantylamino)-3,3-dimethylbutanoate is sourced from PubChem (CID 134907868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).