tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate

C25H39N3O3 — CID 90123043

IUPACtert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H39N3O3/c1-24(2,3)31-23(30)28-11-8-17(9-12-28)16-26-22-21-14-18-6-7-19(29)15-20(18)25(22,4)10-13-27(21)5/h6-7,15,17,21-22,26,29H,8-14,16H2,1-5H3/t21-,22-,25+/m1/s1
InChIKeyPFZYLDOFUQAZCV-RQTOMXEWSA-N
MW429.61 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 90123043) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID90123043
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Nametert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
SMILESCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H39N3O3/c1-24(2,3)31-23(30)28-11-8-17(9-12-28)16-26-22-21-14-18-6-7-19(29)15-20(18)25(22,4)10-13-27(21)5/h6-7,15,17,21-22,26,29H,8-14,16H2,1-5H3/t21-,22-,25+/m1/s1
InChIKeyPFZYLDOFUQAZCV-RQTOMXEWSA-N
XLogP3.52
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate (CID 90123043) is tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate is CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is PFZYLDOFUQAZCV-RQTOMXEWSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-24(2,3)31-23(30)28-11-8-17(9-12-28)16-26-22-21-14-18-6-7-19(29)15-20(18)25(22,4)10-13-27(21)5/h6-7,15,17,21-22,26,29H,8-14,16H2,1-5H3/t21-,22-,25+/m1/s1.
What are the key properties of tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 429.61 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90123043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).