[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

C19H21ClN2O5 — CID 7471389

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21ClN2O5/c20-15-2-1-14(6-16(15)22(25)26)18(24)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,23)
InChIKeySUHJRLRVMDXQPP-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.49
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 7471389) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID7471389
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21ClN2O5/c20-15-2-1-14(6-16(15)22(25)26)18(24)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,23)
InChIKeySUHJRLRVMDXQPP-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23768505
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25035072
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylamino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523196
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
N'-(1-adamantyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512826
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 7471389) is [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is SUHJRLRVMDXQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c20-15-2-1-14(6-16(15)22(25)26)18(24)27-10-17(23)21-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 392.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7471389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).