methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate

C18H31NO2 — CID 103740781

IUPACmethyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(15(20)21-5)13(2)19-18-8-14-6-16(3,10-18)9-17(4,7-14)11-18/h12-14,19H,6-11H2,1-5H3
InChIKeyKEQWZKVPDSXOJV-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.52
Rot. Bonds4

About methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate

methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate (PubChem CID 103740781) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate
PubChem CID103740781
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Namemethyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(15(20)21-5)13(2)19-18-8-14-6-16(3,10-18)9-17(4,7-14)11-18/h12-14,19H,6-11H2,1-5H3
InChIKeyKEQWZKVPDSXOJV-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate (CID 103740781) is methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate is COC(=O)C(C)C(C)NC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate?
The InChIKey is KEQWZKVPDSXOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-12(15(20)21-5)13(2)19-18-8-14-6-16(3,10-18)9-17(4,7-14)11-18/h12-14,19H,6-11H2,1-5H3.
What are the key properties of methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate?
methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate has a molecular weight of 293.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate is sourced from PubChem (CID 103740781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).