tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H26N2O3 — CID 167494917

IUPACtert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C=O)N(Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)21-15-9-10-16(21)17(13-22)20(12-15)11-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyDONPVQGEKHMQCN-GVDBMIGSSA-N
MW330.43 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167494917) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167494917
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C=O)N(Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)21-15-9-10-16(21)17(13-22)20(12-15)11-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyDONPVQGEKHMQCN-GVDBMIGSSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-benzyl-2-(2,3-dihydroxypropyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176790658
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
3-O-benzyl 8-O-tert-butyl (1S,5R)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 176778283
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
(1R,4R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170907049
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167494917) is tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C=O)N(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DONPVQGEKHMQCN-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)21-15-9-10-16(21)17(13-22)20(12-15)11-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167494917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).