tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H25N3O3 — CID 175050397

IUPACtert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC1=C(C2=CCN(C(=O)OC(C)(C)C)CC2)CNC(N)=C1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(20)19-7-5-11(6-8-19)12-10-18-14(17)9-13(12)21-4/h5,9,18H,6-8,10,17H2,1-4H3
InChIKeyPRSBXGJLYPFSPE-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 175050397) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID175050397
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC1=C(C2=CCN(C(=O)OC(C)(C)C)CC2)CNC(N)=C1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(20)19-7-5-11(6-8-19)12-10-18-14(17)9-13(12)21-4/h5,9,18H,6-8,10,17H2,1-4H3
InChIKeyPRSBXGJLYPFSPE-UHFFFAOYSA-N
XLogP1.86
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 175050397) is tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC1=C(C2=CCN(C(=O)OC(C)(C)C)CC2)CNC(N)=C1.
What is the InChIKey of tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PRSBXGJLYPFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(20)19-7-5-11(6-8-19)12-10-18-14(17)9-13(12)21-4/h5,9,18H,6-8,10,17H2,1-4H3.
What are the key properties of tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-4-methoxy-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175050397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).