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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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).