[2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C20H25NO4 — CID 5225981

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C20H25NO4/c1-12-3-2-4-16(18(12)23)19(24)25-11-17(22)21-20-8-13-5-14(9-20)7-15(6-13)10-20/h2-4,13-15,23H,5-11H2,1H3,(H,21,22)
InChIKeyUQJBZRZSKHIGMU-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.94
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 5225981) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID5225981
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C20H25NO4/c1-12-3-2-4-16(18(12)23)19(24)25-11-17(22)21-20-8-13-5-14(9-20)7-15(6-13)10-20/h2-4,13-15,23H,5-11H2,1H3,(H,21,22)
InChIKeyUQJBZRZSKHIGMU-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 5225981) is [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is UQJBZRZSKHIGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-3-2-4-16(18(12)23)19(24)25-11-17(22)21-20-8-13-5-14(9-20)7-15(6-13)10-20/h2-4,13-15,23H,5-11H2,1H3,(H,21,22).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 343.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 5225981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).