2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid

C19H22FNO3 — CID 2834333

IUPAC2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
SMILESO=C(NC(C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c20-15-3-1-14(2-4-15)17(22)21-16(18(23)24)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13,16H,5-10H2,(H,21,22)(H,23,24)
InChIKeyYUFSHYRSVIKQNJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.23
Rot. Bonds4

About 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid

2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid (PubChem CID 2834333) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
PubChem CID2834333
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
SMILESO=C(NC(C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c20-15-3-1-14(2-4-15)17(22)21-16(18(23)24)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13,16H,5-10H2,(H,21,22)(H,23,24)
InChIKeyYUFSHYRSVIKQNJ-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)-2-benzamidoacetic acid
CID 2835966
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 7065662
methyl 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 4017975
N-[1-(1-adamantyl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide
CID 2882532
(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid
CID 7123972
(2R)-2-(1-adamantyl)-2-[[4-(diethylsulfamoyl)benzoyl]amino]acetic acid
CID 7154543
(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
CID 7065356
methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
(2S)-2-acetamido-2-(1-adamantyl)acetic acid
CID 11253749
(2R)-2-(1-adamantyl)-2-[(2,2-diphenylacetyl)amino]acetic acid
CID 7090694
N-[(1R)-1-(1-adamantyl)-2-morpholin-4-yl-2-oxoethyl]benzamide
CID 7345351
N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide
CID 2953480

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid?
The IUPAC name of 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid (CID 2834333) is 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid?
The canonical SMILES for 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid is O=C(NC(C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1.
What is the InChIKey of 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid?
The InChIKey is YUFSHYRSVIKQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c20-15-3-1-14(2-4-15)17(22)21-16(18(23)24)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13,16H,5-10H2,(H,21,22)(H,23,24).
What are the key properties of 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid?
2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid is sourced from PubChem (CID 2834333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).