tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate

C26H38N2O4 — CID 143893016

IUPACtert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4CC2C3(C)C)C1
InChIInChI=1S/C26H38N2O4/c1-24(2,3)32-23(31)27-13-8-9-17(16-27)22(30)28-14-12-26(6)19-10-7-11-20(29)18(19)15-21(28)25(26,4)5/h7,10-11,17,21,29H,8-9,12-16H2,1-6H3/t17?,21?,26-/m0/s1
InChIKeyBJDQQOUROBDUBI-MJFZFCQQSA-N
MW442.60 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate (PubChem CID 143893016) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
PubChem CID143893016
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Nametert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4CC2C3(C)C)C1
InChIInChI=1S/C26H38N2O4/c1-24(2,3)32-23(31)27-13-8-9-17(16-27)22(30)28-14-12-26(6)19-10-7-11-20(29)18(19)15-21(28)25(26,4)5/h7,10-11,17,21,29H,8-9,12-16H2,1-6H3/t17?,21?,26-/m0/s1
InChIKeyBJDQQOUROBDUBI-MJFZFCQQSA-N
XLogP4.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate (CID 143893016) is tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC[C@@]3(C)c4cccc(O)c4CC2C3(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate?
The InChIKey is BJDQQOUROBDUBI-MJFZFCQQSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-24(2,3)32-23(31)27-13-8-9-17(16-27)22(30)28-14-12-26(6)19-10-7-11-20(29)18(19)15-21(28)25(26,4)5/h7,10-11,17,21,29H,8-9,12-16H2,1-6H3/t17?,21?,26-/m0/s1.
What are the key properties of tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 143893016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).