ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate

C16H23N3O2 — CID 43599506

IUPACethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C[C@H]3CCC(N)C[C@H]3C2)nc1
InChIInChI=1S/C16H23N3O2/c1-2-21-16(20)11-4-6-15(18-8-11)19-9-12-3-5-14(17)7-13(12)10-19/h4,6,8,12-14H,2-3,5,7,9-10,17H2,1H3/t12-,13+,14?/m1/s1
InChIKeyQSAXMZOTQCHJQA-AMIUJLCOSA-N
MW289.38 g/mol
LogP1.82
Rot. Bonds3

About ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate

ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate (PubChem CID 43599506) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
PubChem CID43599506
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C[C@H]3CCC(N)C[C@H]3C2)nc1
InChIInChI=1S/C16H23N3O2/c1-2-21-16(20)11-4-6-15(18-8-11)19-9-12-3-5-14(17)7-13(12)10-19/h4,6,8,12-14H,2-3,5,7,9-10,17H2,1H3/t12-,13+,14?/m1/s1
InChIKeyQSAXMZOTQCHJQA-AMIUJLCOSA-N
XLogP1.82
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate (CID 43599506) is ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2C[C@H]3CCC(N)C[C@H]3C2)nc1.
What is the InChIKey of ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate?
The InChIKey is QSAXMZOTQCHJQA-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-21-16(20)11-4-6-15(18-8-11)19-9-12-3-5-14(17)7-13(12)10-19/h4,6,8,12-14H,2-3,5,7,9-10,17H2,1H3/t12-,13+,14?/m1/s1.
What are the key properties of ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate?
ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 43599506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).