tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate

C18H28N2O4 — CID 168882566

IUPACtert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate
SMILESCC(C)(C)OC=O.COC(=O)c1ccc(NC2CCCCC2)cn1
InChIInChI=1S/C13H18N2O2.C5H10O2/c1-17-13(16)12-8-7-11(9-14-12)15-10-5-3-2-4-6-10;1-5(2,3)7-4-6/h7-10,15H,2-6H2,1H3;4H,1-3H3
InChIKeyMQIRYMNNASTLQB-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate

tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate (PubChem CID 168882566) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate
PubChem CID168882566
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate
SMILESCC(C)(C)OC=O.COC(=O)c1ccc(NC2CCCCC2)cn1
InChIInChI=1S/C13H18N2O2.C5H10O2/c1-17-13(16)12-8-7-11(9-14-12)15-10-5-3-2-4-6-10;1-5(2,3)7-4-6/h7-10,15H,2-6H2,1H3;4H,1-3H3
InChIKeyMQIRYMNNASTLQB-UHFFFAOYSA-N
XLogP3.57
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate?
The IUPAC name of tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate (CID 168882566) is tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate is CC(C)(C)OC=O.COC(=O)c1ccc(NC2CCCCC2)cn1.
What is the InChIKey of tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate?
The InChIKey is MQIRYMNNASTLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.C5H10O2/c1-17-13(16)12-8-7-11(9-14-12)15-10-5-3-2-4-6-10;1-5(2,3)7-4-6/h7-10,15H,2-6H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate?
tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 5-(cyclohexylamino)pyridine-2-carboxylate is sourced from PubChem (CID 168882566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).