tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate

C18H23N3O4 — CID 133452991

IUPACtert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
SMILESCC(C)[C@@H](Nc1ccc([N+](=O)[O-])c2cnccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O4/c1-11(2)16(17(22)25-18(3,4)5)20-14-6-7-15(21(23)24)13-10-19-9-8-12(13)14/h6-11,16,20H,1-5H3/t16-/m1/s1
InChIKeyKPQXPXXBNVXEGE-MRXNPFEDSA-N
MW345.40 g/mol
LogP3.92
Rot. Bonds5

About tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate

tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate (PubChem CID 133452991) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
PubChem CID133452991
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
SMILESCC(C)[C@@H](Nc1ccc([N+](=O)[O-])c2cnccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23N3O4/c1-11(2)16(17(22)25-18(3,4)5)20-14-6-7-15(21(23)24)13-10-19-9-8-12(13)14/h6-11,16,20H,1-5H3/t16-/m1/s1
InChIKeyKPQXPXXBNVXEGE-MRXNPFEDSA-N
XLogP3.92
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate 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

N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate?
The IUPAC name of tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate (CID 133452991) is tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate.
What is the SMILES notation for tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate?
The canonical SMILES for tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate is CC(C)[C@@H](Nc1ccc([N+](=O)[O-])c2cnccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate?
The InChIKey is KPQXPXXBNVXEGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)16(17(22)25-18(3,4)5)20-14-6-7-15(21(23)24)13-10-19-9-8-12(13)14/h6-11,16,20H,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate?
tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate has a molecular weight of 345.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate is sourced from PubChem (CID 133452991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).