tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C17H26N4O3 — CID 118252760

IUPACtert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOc1nc(N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)ccc1N
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)20-9-11-7-8-21(13(11)10-20)14-6-5-12(18)15(19-14)23-4/h5-6,11,13H,7-10,18H2,1-4H3/t11-,13+/m1/s1
InChIKeyZEGALXIEXGHWIR-YPMHNXCESA-N
MW334.42 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 118252760) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID118252760
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOc1nc(N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)ccc1N
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)20-9-11-7-8-21(13(11)10-20)14-6-5-12(18)15(19-14)23-4/h5-6,11,13H,7-10,18H2,1-4H3/t11-,13+/m1/s1
InChIKeyZEGALXIEXGHWIR-YPMHNXCESA-N
XLogP2.12
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

2-N-[1-(2-fluoroethyl)pyrrolidin-3-yl]-6-methoxypyridine-2,5-diamine
CID 135268039
Tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
CID 178595730
2-Methoxy-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridin-3-amine
CID 114271754
n-[1-(3-Amino-6-methoxypyrid-2-yl)pyrrolidin-3-yl]acetamide
CID 12093402
2-Methoxy-6-(pyrrolidin-1-yl)pyridin-3-amine
CID 12152130
2-Amino-3-[(1-t-butoxycarbonylpiperidin-4-yl)amino)-6-methoxypyridine
CID 22293166
5-Methoxy-2-oxo-1-(1-t-butoxycarbonylpiperidin-4-yl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine
CID 22293280
N-[1-(5-amino-6-ethoxy-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 22598689
6-(3-Aminopyrrolidin-1-yl)-2-ethoxypyridin-3-amine
CID 22598693
6-(3-Aminopyrrolidin-1-yl)-2-methoxypyridin-3-amine
CID 22598697
N-[1-(5-amino-6-methoxy-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 22598773
2-Methoxy-6-pyrrolidin-1-ylpyridin-3-amine;dihydrochloride
CID 22598777

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 118252760) is tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is COc1nc(N2CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)ccc1N.
What is the InChIKey of tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is ZEGALXIEXGHWIR-YPMHNXCESA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)20-9-11-7-8-21(13(11)10-20)14-6-5-12(18)15(19-14)23-4/h5-6,11,13H,7-10,18H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-1-(5-amino-6-methoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118252760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).