tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H32N2O5 — CID 72792657

IUPACtert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1C[C@@H]2CCN1C[C@@H]2C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-18(2,3)25-16(23)21(17(24)26-19(4,5)6)11-15-9-13-7-8-20(15)10-14(13)12-22/h12-15H,7-11H2,1-6H3/t13-,14+,15+/m0/s1
InChIKeyXTFRFXBBUXYSNF-RRFJBIMHSA-N
MW368.47 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 72792657) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID72792657
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nametert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1C[C@@H]2CCN1C[C@@H]2C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-18(2,3)25-16(23)21(17(24)26-19(4,5)6)11-15-9-13-7-8-20(15)10-14(13)12-22/h12-15H,7-11H2,1-6H3/t13-,14+,15+/m0/s1
InChIKeyXTFRFXBBUXYSNF-RRFJBIMHSA-N
XLogP3.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154696883
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 165067970
4-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]piperidine-1-carboxylic acid
CID 91152983
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl N-[(2-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate
CID 139293232
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 72792657) is tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C[C@H]1C[C@@H]2CCN1C[C@@H]2C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XTFRFXBBUXYSNF-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-18(2,3)25-16(23)21(17(24)26-19(4,5)6)11-15-9-13-7-8-20(15)10-14(13)12-22/h12-15H,7-11H2,1-6H3/t13-,14+,15+/m0/s1.
What are the key properties of tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 368.47 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R,4S,5R)-5-formyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 72792657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).