tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate

C34H38N4O6 — CID 160586338

IUPACtert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate
SMILESCc1cc(-c2cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c2)ccn1.Cc1cc(-c2cc(N)cc(C(=O)OC(C)(C)C)c2)ccn1
InChIInChI=1S/C17H18N2O4.C17H20N2O2/c1-11-7-12(5-6-18-11)13-8-14(10-15(9-13)19(21)22)16(20)23-17(2,3)4;1-11-7-12(5-6-19-11)13-8-14(10-15(18)9-13)16(20)21-17(2,3)4/h5-10H,1-4H3;5-10H,18H2,1-4H3
InChIKeyRCLBDGFXQDDNGH-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.52
Rot. Bonds5

About tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate

tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate (PubChem CID 160586338) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate
PubChem CID160586338
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Nametert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate
SMILESCc1cc(-c2cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c2)ccn1.Cc1cc(-c2cc(N)cc(C(=O)OC(C)(C)C)c2)ccn1
InChIInChI=1S/C17H18N2O4.C17H20N2O2/c1-11-7-12(5-6-18-11)13-8-14(10-15(9-13)19(21)22)16(20)23-17(2,3)4;1-11-7-12(5-6-19-11)13-8-14(10-15(18)9-13)16(20)21-17(2,3)4/h5-10H,1-4H3;5-10H,18H2,1-4H3
InChIKeyRCLBDGFXQDDNGH-UHFFFAOYSA-N
XLogP7.52
TPSA147.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Isoquinolylphenylmethyl 3-nitrobenzoate
CID 4592412
Methyl 4-[2-hydroxy-2-(4-pyridin-4-ylphenyl)ethyl]-3-nitrobenzoate
CID 145975410
Methyl 3-amino-5-(5-methylpyridin-2-yl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methylpyridin-2-yl)benzoate
CID 68730953
Methyl 3-[4-azido-2-(4-nitrophenyl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 144026530
Quinolin-8-ylmethyl 3-nitrobenzoate
CID 41914239
Quinolin-8-ylmethyl 3,5-dinitrobenzoate
CID 46844916
Methyl 3-(5-methoxycarbonyl-2-pyridin-2-ylphenyl)-4-pyridin-2-ylbenzoate
CID 122387098
Ethyl 2-[3,5-bis(4-ethoxycarbonyl-2-pyridinyl)cyclohexyl]pyridine-4-carboxylate
CID 134973169
[Phenyl(quinolin-8-yl)methyl] 3-nitrobenzoate
CID 135020242
3,5-Dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine
CID 139058655
3,5-Dinitrobenzoic acid-trans-1,2-bis(4'-pyridyl)ethene (2/1)
CID 139063752
2,2'-Bipyridinium-5-nitroisophthalate-5-nitroisophthalic acid-water (1/1/1/2)
CID 139067418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate?
The IUPAC name of tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate (CID 160586338) is tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate.
What is the SMILES notation for tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate?
The canonical SMILES for tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate is Cc1cc(-c2cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c2)ccn1.Cc1cc(-c2cc(N)cc(C(=O)OC(C)(C)C)c2)ccn1.
What is the InChIKey of tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate?
The InChIKey is RCLBDGFXQDDNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4.C17H20N2O2/c1-11-7-12(5-6-18-11)13-8-14(10-15(9-13)19(21)22)16(20)23-17(2,3)4;1-11-7-12(5-6-19-11)13-8-14(10-15(18)9-13)16(20)21-17(2,3)4/h5-10H,1-4H3;5-10H,18H2,1-4H3.
What are the key properties of tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate?
tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate has a molecular weight of 598.70 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-(2-methyl-4-pyridinyl)benzoate;tert-butyl 3-(2-methyl-4-pyridinyl)-5-nitrobenzoate is sourced from PubChem (CID 160586338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).