tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride

C44H58ClF2N7O8 — CID 159986474

IUPACtert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccnc(F)c1.CC(C)(C)OC(=O)c1ccnc(NC2CCC2)c1.Cl.NC1CCC1.O=C(O)c1ccnc(F)c1.O=C(O)c1ccnc(NC2CCC2)c1
InChIInChI=1S/C14H20N2O2.C10H12FNO2.C10H12N2O2.C6H4FNO2.C4H9N.ClH/c1-14(2,3)18-13(17)10-7-8-15-12(9-10)16-11-5-4-6-11;1-10(2,3)14-9(13)7-4-5-12-8(11)6-7;13-10(14)7-4-5-11-9(6-7)12-8-2-1-3-8;7-5-3-4(6(9)10)1-2-8-5;5-4-2-1-3-4;/h7-9,11H,4-6H2,1-3H3,(H,15,16);4-6H,1-3H3;4-6,8H,1-3H2,(H,11,12)(H,13,14);1-3H,(H,9,10);4H,1-3,5H2;1H
InChIKeyWWQXZELXKYYFBS-UHFFFAOYSA-N
MW886.44 g/mol
LogP8.76
Rot. Bonds8

About tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride

tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride (PubChem CID 159986474) has the molecular formula C44H58ClF2N7O8 and a molecular weight of 886.44 g/mol. Its IUPAC name is tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride
PubChem CID159986474
Molecular FormulaC44H58ClF2N7O8
Molecular Weight886.44 g/mol
Exact Mass885.40
IUPAC Nametert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccnc(F)c1.CC(C)(C)OC(=O)c1ccnc(NC2CCC2)c1.Cl.NC1CCC1.O=C(O)c1ccnc(F)c1.O=C(O)c1ccnc(NC2CCC2)c1
InChIInChI=1S/C14H20N2O2.C10H12FNO2.C10H12N2O2.C6H4FNO2.C4H9N.ClH/c1-14(2,3)18-13(17)10-7-8-15-12(9-10)16-11-5-4-6-11;1-10(2,3)14-9(13)7-4-5-12-8(11)6-7;13-10(14)7-4-5-11-9(6-7)12-8-2-1-3-8;7-5-3-4(6(9)10)1-2-8-5;5-4-2-1-3-4;/h7-9,11H,4-6H2,1-3H3,(H,15,16);4-6H,1-3H3;4-6,8H,1-3H2,(H,11,12)(H,13,14);1-3H,(H,9,10);4H,1-3,5H2;1H
InChIKeyWWQXZELXKYYFBS-UHFFFAOYSA-N
XLogP8.76
TPSA228.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.44
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride?
The IUPAC name of tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride (CID 159986474) is tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride?
The canonical SMILES for tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)c1ccnc(F)c1.CC(C)(C)OC(=O)c1ccnc(NC2CCC2)c1.Cl.NC1CCC1.O=C(O)c1ccnc(F)c1.O=C(O)c1ccnc(NC2CCC2)c1.
What is the InChIKey of tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride?
The InChIKey is WWQXZELXKYYFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C10H12FNO2.C10H12N2O2.C6H4FNO2.C4H9N.ClH/c1-14(2,3)18-13(17)10-7-8-15-12(9-10)16-11-5-4-6-11;1-10(2,3)14-9(13)7-4-5-12-8(11)6-7;13-10(14)7-4-5-11-9(6-7)12-8-2-1-3-8;7-5-3-4(6(9)10)1-2-8-5;5-4-2-1-3-4;/h7-9,11H,4-6H2,1-3H3,(H,15,16);4-6H,1-3H3;4-6,8H,1-3H2,(H,11,12)(H,13,14);1-3H,(H,9,10);4H,1-3,5H2;1H.
What are the key properties of tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride?
tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride has a molecular weight of 886.44 g/mol, XLogP of 8.76, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2-fluoropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)pyridine-4-carboxylic acid;2-fluoropyridine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159986474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).