2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine

C20H29N3O4 — CID 142237751

IUPAC2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
SMILESCCOC(=O)c1c(CN)[nH]c(C(=O)OC(C)(C)C)c1C.Cc1ccccn1
InChIInChI=1S/C14H22N2O4.C6H7N/c1-6-19-12(17)10-8(2)11(16-9(10)7-15)13(18)20-14(3,4)5;1-6-4-2-3-5-7-6/h16H,6-7,15H2,1-5H3;2-5H,1H3
InChIKeyRSRRUPOWOIGVMB-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.30
Rot. Bonds4

About 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine

2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine (PubChem CID 142237751) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
PubChem CID142237751
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine
SMILESCCOC(=O)c1c(CN)[nH]c(C(=O)OC(C)(C)C)c1C.Cc1ccccn1
InChIInChI=1S/C14H22N2O4.C6H7N/c1-6-19-12(17)10-8(2)11(16-9(10)7-15)13(18)20-14(3,4)5;1-6-4-2-3-5-7-6/h16H,6-7,15H2,1-5H3;2-5H,1H3
InChIKeyRSRRUPOWOIGVMB-UHFFFAOYSA-N
XLogP3.30
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine with MolForge

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Related Compounds

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pyridin-3-ylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;dihydrochloride
CID 173240060
2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate
CID 157355430
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
ethyl pyridine-2-carboxylate
CID 17307
diethyl 4-oxo-1H-1,5-naphthyridine-2,3-dicarboxylate
CID 57068684
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate
CID 10222194
2-O-tert-butyl 4-O-(pyridin-2-ylmethyl) 3-ethyl-5-[(4-methoxyanilino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171928980
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92534718
diethyl 3-methyl-5-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-1H-pyrrole-2,4-dicarboxylate chloride
CID 43001087
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 71082712
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine (CID 142237751) is 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine is CCOC(=O)c1c(CN)[nH]c(C(=O)OC(C)(C)C)c1C.Cc1ccccn1.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine?
The InChIKey is RSRRUPOWOIGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4.C6H7N/c1-6-19-12(17)10-8(2)11(16-9(10)7-15)13(18)20-14(3,4)5;1-6-4-2-3-5-7-6/h16H,6-7,15H2,1-5H3;2-5H,1H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine?
2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine has a molecular weight of 375.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 5-(aminomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate;2-methylpyridine is sourced from PubChem (CID 142237751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).