ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate

C12H22N2O2 — CID 102682663

IUPACethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate
SMILESCCOC(=O)C(C)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-3-16-12(15)9(2)14-7-10-5-4-6-13-11(10)8-14/h9-11,13H,3-8H2,1-2H3/t9?,10-,11+/m0/s1
InChIKeyPLEKVXNKXURZQD-QXXIUIOUSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds3

About ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate

ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate (PubChem CID 102682663) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate
PubChem CID102682663
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate
SMILESCCOC(=O)C(C)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H22N2O2/c1-3-16-12(15)9(2)14-7-10-5-4-6-13-11(10)8-14/h9-11,13H,3-8H2,1-2H3/t9?,10-,11+/m0/s1
InChIKeyPLEKVXNKXURZQD-QXXIUIOUSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate
CID 102682205
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-pentan-2-ylpropanamide
CID 102682327
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-carbamoylpropanamide
CID 102681960
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropylpropanamide
CID 102683108
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide
CID 102682398
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentylpropanamide
CID 102682591
(4aS,7aS)-6-butan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678881
2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propanamide
CID 64851610
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-prop-2-enylpropanamide
CID 102682857
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide
CID 102683231
ethyl 2-(3-aminoazetidin-1-yl)propanoate
CID 65249905
ethyl (2R,3S)-3-hydroxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate
CID 101351583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate?
The IUPAC name of ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate (CID 102682663) is ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate.
What is the SMILES notation for ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate?
The canonical SMILES for ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate is CCOC(=O)C(C)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate?
The InChIKey is PLEKVXNKXURZQD-QXXIUIOUSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-16-12(15)9(2)14-7-10-5-4-6-13-11(10)8-14/h9-11,13H,3-8H2,1-2H3/t9?,10-,11+/m0/s1.
What are the key properties of ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate?
ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate has a molecular weight of 226.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate is sourced from PubChem (CID 102682663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).