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

C19H28N2O3 — CID 155904318

IUPACtert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-12-16(22)9-15-11-20(13-17(15)21)10-14-7-5-4-6-8-14/h4-8,15-17,22H,9-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyLAMFITBZVJWEOM-IKGGRYGDSA-N
MW332.44 g/mol
LogP2.49
Rot. Bonds2

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

tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 155904318) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID155904318
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-12-16(22)9-15-11-20(13-17(15)21)10-14-7-5-4-6-8-14/h4-8,15-17,22H,9-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyLAMFITBZVJWEOM-IKGGRYGDSA-N
XLogP2.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 11581219
tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118221119
tert-butyl (1S,5R)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118220628
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (1S,4S,6R)-5-benzyl-6-cyano-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11151138

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is LAMFITBZVJWEOM-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-12-16(22)9-15-11-20(13-17(15)21)10-14-7-5-4-6-8-14/h4-8,15-17,22H,9-13H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate?
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 155904318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).