tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate

C13H24N2O2 — CID 102683054

IUPACtert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)9-15-7-10-5-4-6-14-11(10)8-15/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyHVHJNRKESLIKTO-WDEREUQCSA-N
MW240.35 g/mol
LogP1.01
Rot. Bonds2

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

tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate (PubChem CID 102683054) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
PubChem CID102683054
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)9-15-7-10-5-4-6-14-11(10)8-15/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyHVHJNRKESLIKTO-WDEREUQCSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate with MolForge

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Related Compounds

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylacetamide
CID 102682474
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-ethyl-N-methylacetamide
CID 102683256
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropyl-N-ethylacetamide
CID 102682688
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dipropylacetamide
CID 102682482
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
methyl 4-[[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetyl]amino]butanoate
CID 102682053
(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683076
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-carbamoylacetamide
CID 102683124
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate (CID 102683054) is tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate is CC(C)(C)OC(=O)CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate?
The InChIKey is HVHJNRKESLIKTO-WDEREUQCSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)9-15-7-10-5-4-6-14-11(10)8-15/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate?
tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate has a molecular weight of 240.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]acetate is sourced from PubChem (CID 102683054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).