2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide

C18H22N2O4 — CID 9040930

IUPAC2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O4/c21-16(19-14-2-1-3-15(5-14)20(23)24)10-17-6-12-4-13(7-17)9-18(22,8-12)11-17/h1-3,5,12-13,22H,4,6-11H2,(H,19,21)/t12-,13+,17?,18?
InChIKeyMHAXUVIPGFETDY-NLKGSNSHSA-N
MW330.38 g/mol
LogP3.25
Rot. Bonds4

About 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide

2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide (PubChem CID 9040930) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
PubChem CID9040930
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O4/c21-16(19-14-2-1-3-15(5-14)20(23)24)10-17-6-12-4-13(7-17)9-18(22,8-12)11-17/h1-3,5,12-13,22H,4,6-11H2,(H,19,21)/t12-,13+,17?,18?
InChIKeyMHAXUVIPGFETDY-NLKGSNSHSA-N
XLogP3.25
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
N-[3-[[2-(3-hydroxy-1-adamantyl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 42942168
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 9270815
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9032282
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 17349379
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
N-[4-[[2-(3-hydroxy-1-adamantyl)acetyl]amino]phenyl]-3-methylbutanamide
CID 42944699
N-(3-nitrophenyl)-2-piperidin-4-ylacetamide
CID 119670753
2-[(5R,7R)-3-hydroxy-1-adamantyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 98374786

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide (CID 9040930) is 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is MHAXUVIPGFETDY-NLKGSNSHSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-16(19-14-2-1-3-15(5-14)20(23)24)10-17-6-12-4-13(7-17)9-18(22,8-12)11-17/h1-3,5,12-13,22H,4,6-11H2,(H,19,21)/t12-,13+,17?,18?.
What are the key properties of 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide?
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 330.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 9040930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).