(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate

C16H21N3O5 — CID 7166228

IUPAC(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]C1CCCCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O5/c20-15(18-12-7-4-8-13(9-12)19(23)24)10-14(16(21)22)17-11-5-2-1-3-6-11/h4,7-9,11,14,17H,1-3,5-6,10H2,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyPSGQMESPGAZUFV-CQSZACIVSA-N
MW335.36 g/mol
LogP-0.06
Rot. Bonds7

About (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate

(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate (PubChem CID 7166228) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
PubChem CID7166228
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@@H]([NH2+]C1CCCCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O5/c20-15(18-12-7-4-8-13(9-12)19(23)24)10-14(16(21)22)17-11-5-2-1-3-6-11/h4,7-9,11,14,17H,1-3,5-6,10H2,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyPSGQMESPGAZUFV-CQSZACIVSA-N
XLogP-0.06
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 2206490
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
CID 7166217
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7166279
N-(3-nitrophenyl)-2-piperidin-4-ylacetamide
CID 119670753
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate (CID 7166228) is (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate is O=C(C[C@@H]([NH2+]C1CCCCC1)C(=O)[O-])Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is PSGQMESPGAZUFV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O5/c20-15(18-12-7-4-8-13(9-12)19(23)24)10-14(16(21)22)17-11-5-2-1-3-6-11/h4,7-9,11,14,17H,1-3,5-6,10H2,(H,18,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate?
(2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 335.36 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclohexylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7166228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).