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

C12H22N2O2 — CID 95396678

IUPACtert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKFOSBANHALBORK-UWVGGRQHSA-N
MW226.32 g/mol
LogP1.61
Rot. Bonds

About tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[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 (PubChem CID 95396678) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 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.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID95396678
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKFOSBANHALBORK-UWVGGRQHSA-N
XLogP1.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-Boc-octahydropyrrolo(3,4-b)pyridine
CID 22562202
tert-Butyl 3-(propan-2-yl)piperazine-1-carboxylate
CID 44558596
tert-Butyl 3-cyclopropylpiperazine-1-carboxylate
CID 53429465
tert-butyl N-methyl-N-(piperidin-3-yl)carbamate
CID 22449166
Tert-butyl 3-(piperazin-1-yl)pyrrolidine-1-carboxylate
CID 53216205
(4aS,7aS)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 1519435
rac-tert-butyl (3aR,7aS)-octahydro-1H-pyrrolo(3,4-c)pyridine-5-carboxylate
CID 1519441
Tert-butyl 6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 16228789
1,1-Dimethylethyl 2-(4-piperidinyl)-1-pyrrolidinecarboxylate
CID 16228838
(2S)-2-Isopropylpiperazine, N1-BOC protected
CID 17750439
tert-Butyl 3-(methylamino)piperidine-1-carboxylate
CID 17750458
rac-tert-butyl (3aR,7aR)-octahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 20637730

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?
The IUPAC name of tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate (CID 95396678) is tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[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?
The canonical SMILES for tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]21.
What is the InChIKey of tert-butyl (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is KFOSBANHALBORK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3/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 (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 95396678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).