tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate

C19H28N2O2 — CID 175662744

IUPACtert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCCNC2C[C@@H]1c1ccccc1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-16-11-7-8-12-20-15(16)13-17(21)14-9-5-4-6-10-14/h4-6,9-10,15-17,20H,7-8,11-13H2,1-3H3/t15?,16?,17-/m1/s1
InChIKeySBZWSXDTZNOCPM-OFLPRAFFSA-N
MW316.44 g/mol
LogP3.88
Rot. Bonds1

About tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate

tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate (PubChem CID 175662744) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate
PubChem CID175662744
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCCNC2C[C@@H]1c1ccccc1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-16-11-7-8-12-20-15(16)13-17(21)14-9-5-4-6-10-14/h4-6,9-10,15-17,20H,7-8,11-13H2,1-3H3/t15?,16?,17-/m1/s1
InChIKeySBZWSXDTZNOCPM-OFLPRAFFSA-N
XLogP3.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate with MolForge

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Related Compounds

[(2S,3aR,8aS)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110137434
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 97110879
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 2-methyl-7-phenyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 101399997
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 3-oxo-5-phenylpyrazolidine-1-carboxylate
CID 102258450
tert-butyl 4-(2-phenylpiperidin-1-yl)piperidine-1-carboxylate
CID 10759909
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate (CID 175662744) is tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1C2CCCCNC2C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate?
The InChIKey is SBZWSXDTZNOCPM-OFLPRAFFSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-16-11-7-8-12-20-15(16)13-17(21)14-9-5-4-6-10-14/h4-6,9-10,15-17,20H,7-8,11-13H2,1-3H3/t15?,16?,17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate?
tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate is sourced from PubChem (CID 175662744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).