tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate

C16H25N3O2 — CID 138674863

IUPACtert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
SMILESCC1=C(C2=CCNCC2)CN(C(=O)OC(C)(C)C)C(N)=C1
InChIInChI=1S/C16H25N3O2/c1-11-9-14(17)19(15(20)21-16(2,3)4)10-13(11)12-5-7-18-8-6-12/h5,9,18H,6-8,10,17H2,1-4H3
InChIKeyCXECGGLPZWLODC-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate

tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate (PubChem CID 138674863) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
PubChem CID138674863
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
SMILESCC1=C(C2=CCNCC2)CN(C(=O)OC(C)(C)C)C(N)=C1
InChIInChI=1S/C16H25N3O2/c1-11-9-14(17)19(15(20)21-16(2,3)4)10-13(11)12-5-7-18-8-6-12/h5,9,18H,6-8,10,17H2,1-4H3
InChIKeyCXECGGLPZWLODC-UHFFFAOYSA-N
XLogP2.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate (CID 138674863) is tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate is CC1=C(C2=CCNCC2)CN(C(=O)OC(C)(C)C)C(N)=C1.
What is the InChIKey of tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
The InChIKey is CXECGGLPZWLODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-9-14(17)19(15(20)21-16(2,3)4)10-13(11)12-5-7-18-8-6-12/h5,9,18H,6-8,10,17H2,1-4H3.
What are the key properties of tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate has a molecular weight of 291.40 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138674863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).