4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid

C20H25NO4 — CID 68512829

IUPAC4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
SMILESO=C(CNC1C2CC3CC1CC(C(=O)O)(C3)C2)OCc1ccccc1
InChIInChI=1S/C20H25NO4/c22-17(25-12-13-4-2-1-3-5-13)11-21-18-15-6-14-7-16(18)10-20(8-14,9-15)19(23)24/h1-5,14-16,18,21H,6-12H2,(H,23,24)
InChIKeyNDRKQCCOZQALNS-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.60
Rot. Bonds6

About 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid

4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid (PubChem CID 68512829) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
PubChem CID68512829
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
SMILESO=C(CNC1C2CC3CC1CC(C(=O)O)(C3)C2)OCc1ccccc1
InChIInChI=1S/C20H25NO4/c22-17(25-12-13-4-2-1-3-5-13)11-21-18-15-6-14-7-16(18)10-20(8-14,9-15)19(23)24/h1-5,14-16,18,21H,6-12H2,(H,23,24)
InChIKeyNDRKQCCOZQALNS-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[(1R,3S)-5-(aminomethyl)-2-adamantyl]acetate
CID 58324741
benzyl 2-[[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]acetate
CID 11920174
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate
CID 15505129
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid
CID 87440752
4-formamidoadamantane-1-carboxylic acid
CID 87081591
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid (CID 68512829) is 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid is O=C(CNC1C2CC3CC1CC(C(=O)O)(C3)C2)OCc1ccccc1.
What is the InChIKey of 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid?
The InChIKey is NDRKQCCOZQALNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c22-17(25-12-13-4-2-1-3-5-13)11-21-18-15-6-14-7-16(18)10-20(8-14,9-15)19(23)24/h1-5,14-16,18,21H,6-12H2,(H,23,24).
What are the key properties of 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid?
4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 68512829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).