tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C14H24N4O3 — CID 165366627

IUPACtert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2ON=C(N3CC(N)C3)[C@H]2C1
InChIInChI=1S/C14H24N4O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)12(16-21-11)18-6-9(15)7-18/h9-11H,4-8,15H2,1-3H3/t10-,11+/m0/s1
InChIKeyWYKHTJMLXBCQHB-WDEREUQCSA-N
MW296.37 g/mol
LogP0.60
Rot. Bonds

About tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 165366627) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID165366627
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Nametert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2ON=C(N3CC(N)C3)[C@H]2C1
InChIInChI=1S/C14H24N4O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)12(16-21-11)18-6-9(15)7-18/h9-11H,4-8,15H2,1-3H3/t10-,11+/m0/s1
InChIKeyWYKHTJMLXBCQHB-WDEREUQCSA-N
XLogP0.60
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
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tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 165366627) is tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2ON=C(N3CC(N)C3)[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is WYKHTJMLXBCQHB-WDEREUQCSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-14(2,3)20-13(19)17-5-4-11-10(8-17)12(16-21-11)18-6-9(15)7-18/h9-11H,4-8,15H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-3-(3-aminoazetidin-1-yl)-4,6,7,7a-tetrahydro-3aH-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 165366627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).