tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate

C23H32N2O6 — CID 122399604

IUPACtert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]3([C@@H](C1)O[C@@H]1OC(C)(C)O[C@@H]13)N(Cc1ccccc1)O2
InChIInChI=1S/C23H32N2O6/c1-21(2,3)30-20(26)24-13-16-11-23(25(31-16)12-15-9-7-6-8-10-15)17(14-24)27-19-18(23)28-22(4,5)29-19/h6-10,16-19H,11-14H2,1-5H3/t16-,17+,18-,19+,23+/m0/s1
InChIKeyCLUIGMPUTMCWCO-CPXLJBANSA-N
MW432.52 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate

tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate (PubChem CID 122399604) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate
PubChem CID122399604
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Nametert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]3([C@@H](C1)O[C@@H]1OC(C)(C)O[C@@H]13)N(Cc1ccccc1)O2
InChIInChI=1S/C23H32N2O6/c1-21(2,3)30-20(26)24-13-16-11-23(25(31-16)12-15-9-7-6-8-10-15)17(14-24)27-19-18(23)28-22(4,5)29-19/h6-10,16-19H,11-14H2,1-5H3/t16-,17+,18-,19+,23+/m0/s1
InChIKeyCLUIGMPUTMCWCO-CPXLJBANSA-N
XLogP3.06
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate with MolForge

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Related Compounds

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tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
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tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
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1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
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tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
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tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate?
The IUPAC name of tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate (CID 122399604) is tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3([C@@H](C1)O[C@@H]1OC(C)(C)O[C@@H]13)N(Cc1ccccc1)O2.
What is the InChIKey of tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate?
The InChIKey is CLUIGMPUTMCWCO-CPXLJBANSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-21(2,3)30-20(26)24-13-16-11-23(25(31-16)12-15-9-7-6-8-10-15)17(14-24)27-19-18(23)28-22(4,5)29-19/h6-10,16-19H,11-14H2,1-5H3/t16-,17+,18-,19+,23+/m0/s1.
What are the key properties of tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate?
tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,6R,8R,12S)-14-benzyl-4,4-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.01,8.02,6]pentadecane-10-carboxylate is sourced from PubChem (CID 122399604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).