methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate

C20H24FNO3 — CID 7065662

IUPACmethyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24FNO3/c1-25-19(24)17(22-18(23)15-2-4-16(21)5-3-15)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,17H,6-11H2,1H3,(H,22,23)/t12?,13?,14?,17-,20?/m1/s1
InChIKeyUSUJOYRQOXJQAI-ANCGMVAHSA-N
MW345.41 g/mol
LogP3.31
Rot. Bonds4

About methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate

methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate (PubChem CID 7065662) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
PubChem CID7065662
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Namemethyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24FNO3/c1-25-19(24)17(22-18(23)15-2-4-16(21)5-3-15)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,17H,6-11H2,1H3,(H,22,23)/t12?,13?,14?,17-,20?/m1/s1
InChIKeyUSUJOYRQOXJQAI-ANCGMVAHSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate?
The IUPAC name of methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate (CID 7065662) is methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate?
The InChIKey is USUJOYRQOXJQAI-ANCGMVAHSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-25-19(24)17(22-18(23)15-2-4-16(21)5-3-15)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,17H,6-11H2,1H3,(H,22,23)/t12?,13?,14?,17-,20?/m1/s1.
What are the key properties of methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate?
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate has a molecular weight of 345.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 7065662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).