tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C19H28N2O2 — CID 124563064

IUPACtert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-12-9-16-14-20(11-10-17(16)21)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyDEZFOMKNEZXHRG-IAGOWNOFSA-N
MW316.44 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 124563064) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID124563064
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC[C@H]21
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-12-9-16-14-20(11-10-17(16)21)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyDEZFOMKNEZXHRG-IAGOWNOFSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 4-benzyl-7-(2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 163245986
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 124563064) is tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC[C@H]21.
What is the InChIKey of tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is DEZFOMKNEZXHRG-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-12-9-16-14-20(11-10-17(16)21)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 124563064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).