benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate

C34H54N4O6 — CID 167690175

IUPACbenzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1C[C@H]2CC[C@@H](C1)N2.CN(C(=O)OC(C)(C)C)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O4.C13H24N2O2/c1-21(2,3)27-19(24)22(4)18-12-16-10-11-17(13-18)23(16)20(25)26-14-15-8-6-5-7-9-15;1-13(2,3)17-12(16)15(4)11-7-9-5-6-10(8-11)14-9/h5-9,16-18H,10-14H2,1-4H3;9-11,14H,5-8H2,1-4H3/t16-,17+,18?;9-,10+,11?
InChIKeyWURSDQYILQIQMT-PDUMKLBBSA-N
MW614.83 g/mol
LogP6.32
Rot. Bonds4

About benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate

benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate (PubChem CID 167690175) has the molecular formula C34H54N4O6 and a molecular weight of 614.83 g/mol. Its IUPAC name is benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate
PubChem CID167690175
Molecular FormulaC34H54N4O6
Molecular Weight614.83 g/mol
Exact Mass614.40
IUPAC Namebenzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1C[C@H]2CC[C@@H](C1)N2.CN(C(=O)OC(C)(C)C)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O4.C13H24N2O2/c1-21(2,3)27-19(24)22(4)18-12-16-10-11-17(13-18)23(16)20(25)26-14-15-8-6-5-7-9-15;1-13(2,3)17-12(16)15(4)11-7-9-5-6-10(8-11)14-9/h5-9,16-18H,10-14H2,1-4H3;9-11,14H,5-8H2,1-4H3/t16-,17+,18?;9-,10+,11?
InChIKeyWURSDQYILQIQMT-PDUMKLBBSA-N
XLogP6.32
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 51030345
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
tert-butyl N-[(1S,3R)-3-(4-benzylpiperazin-1-yl)cyclopentyl]-N-methylcarbamate
CID 46175795
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl (2S)-2-methyl-8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 170625492
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate?
The IUPAC name of benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate (CID 167690175) is benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate?
The canonical SMILES for benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1C[C@H]2CC[C@@H](C1)N2.CN(C(=O)OC(C)(C)C)C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate?
The InChIKey is WURSDQYILQIQMT-PDUMKLBBSA-N. The full InChI is InChI=1S/C21H30N2O4.C13H24N2O2/c1-21(2,3)27-19(24)22(4)18-12-16-10-11-17(13-18)23(16)20(25)26-14-15-8-6-5-7-9-15;1-13(2,3)17-12(16)15(4)11-7-9-5-6-10(8-11)14-9/h5-9,16-18H,10-14H2,1-4H3;9-11,14H,5-8H2,1-4H3/t16-,17+,18?;9-,10+,11?.
What are the key properties of benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate?
benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate has a molecular weight of 614.83 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 167690175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).