tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate

C24H36N4O4 — CID 159108914

IUPACtert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]21.CC(C)(C)OC(=O)n1ccc2ccncc21
InChIInChI=1S/C12H22N2O2.C12H14N2O2/c2*1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3;4-8H,1-3H3/t9-,10-;/m0./s1
InChIKeyKEFSXLXRTHRKRJ-IYPAPVHQSA-N
MW444.58 g/mol
LogP4.42
Rot. Bonds

About tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 159108914) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID159108914
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Nametert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]21.CC(C)(C)OC(=O)n1ccc2ccncc21
InChIInChI=1S/C12H22N2O2.C12H14N2O2/c2*1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3;4-8H,1-3H3/t9-,10-;/m0./s1
InChIKeyKEFSXLXRTHRKRJ-IYPAPVHQSA-N
XLogP4.42
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)-N-[1-(3-pyrrolo[2,3-c]pyridin-1-ylpropanoyl)piperidin-4-yl]pentanamide
CID 162655342
methyl N-[[(5S)-3-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 44415355
1-Boc-pyrrolo[2,3-c]pyridine-3-ylboronic acid
CID 66761185
2-amino-2-methyl-N-[1-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperidin-4-yl]propanamide
CID 92551608
2-amino-4-methyl-N-[1-(2-pyrrolo[2,3-c]pyridin-1-ylacetyl)piperidin-4-yl]pentanamide
CID 110223868
1-[2-[6-(Pyridin-3-ylmethylamino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone
CID 118745694
tert-butyl 1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 83670553
tert-butyl 3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)indole-1-carboxylate
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Tert-butyl 3-tributylstannylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 10601700
Tert-butyl ((1H-pyrrolo[2,3-c]pyridin-2-yl)methyl)carbamate
CID 11528891
Tert-butyl 2-phenylpyrrolo[2,3-c]pyridine-1-carboxylate
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tert-Butyl 1H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 22646996

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate (CID 159108914) is tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]21.CC(C)(C)OC(=O)n1ccc2ccncc21.
What is the InChIKey of tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is KEFSXLXRTHRKRJ-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H22N2O2.C12H14N2O2/c2*1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3;4-8H,1-3H3/t9-,10-;/m0./s1.
What are the key properties of tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 4.42, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 159108914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).