tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate

C17H21N3O3 — CID 175277773

IUPACtert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2cc[nH]c2)n1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)12-8-13(7-11-5-6-19-10-11)20-14(9-12)15(21)18-4/h5-6,8-10,19H,7H2,1-4H3,(H,18,21)
InChIKeyXHXBDJMOAYJWCY-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate

tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate (PubChem CID 175277773) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate
PubChem CID175277773
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2cc[nH]c2)n1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)12-8-13(7-11-5-6-19-10-11)20-14(9-12)15(21)18-4/h5-6,8-10,19H,7H2,1-4H3,(H,18,21)
InChIKeyXHXBDJMOAYJWCY-UHFFFAOYSA-N
XLogP2.32
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
CID 131997113
4-O-tert-butyl 2-O-methyl 6-(methylcarbamoyl)pyridine-2,4-dicarboxylate
CID 131997252
2-[(3-hydroxyphenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 131988896
tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
CID 131997127
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 2-[hydroxy(methylamino)methyl]-6-[(1S)-1-[3-[2-methyl-2-[2-(methylcarbamoyl)-6-[(1R)-1-phenylethyl]pyridine-4-carbonyl]oxypropyl]phenyl]ethyl]pyridine-4-carboxylate
CID 155238212
6-[(3-methoxyphenyl)methyl]-N-methyl-4-[2-[(1R,2S)-2-methylcyclopropyl]acetyl]pyridine-2-carboxamide
CID 162084469
6-[(3-hydroxyphenyl)methyl]-2-N-methyl-4-N-[(1S,2S)-2-methylcyclopropyl]pyridine-2,4-dicarboxamide
CID 138706673
4-N-(3-aminopropyl)-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide;hydrochloride
CID 153309197
6-benzyl-2-N-methyl-4-N-(oxetan-3-yl)pyridine-2,4-dicarboxamide
CID 131988817
N-methyl-4-[(1H-pyrrol-3-ylmethylamino)methyl]benzamide
CID 66409354
2-N-methyl-6-(2-phenylethyl)pyridine-2,4-dicarboxamide
CID 131988908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate (CID 175277773) is tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate is CNC(=O)c1cc(C(=O)OC(C)(C)C)cc(Cc2cc[nH]c2)n1.
What is the InChIKey of tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate?
The InChIKey is XHXBDJMOAYJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)12-8-13(7-11-5-6-19-10-11)20-14(9-12)15(21)18-4/h5-6,8-10,19H,7H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate?
tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylcarbamoyl)-6-(1H-pyrrol-3-ylmethyl)pyridine-4-carboxylate is sourced from PubChem (CID 175277773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).