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

C29H45N3O4 — CID 90148688

IUPACtert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C(C2)[C@H]1NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45N3O4/c1-19(2)26(33)35-22-9-8-21-16-24-25(29(6,23(21)17-22)12-15-31(24)7)30-18-20-10-13-32(14-11-20)27(34)36-28(3,4)5/h8-9,17,19-20,24-25,30H,10-16,18H2,1-7H3/t24?,25-,29-/m1/s1
InChIKeyWZZODGDWSWMDJC-FGBHTTSXSA-N
MW499.70 g/mol
LogP4.37
Rot. Bonds5

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

tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 90148688) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-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-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID90148688
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Nametert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C(C2)[C@H]1NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45N3O4/c1-19(2)26(33)35-22-9-8-21-16-24-25(29(6,23(21)17-22)12-15-31(24)7)30-18-20-10-13-32(14-11-20)27(34)36-28(3,4)5/h8-9,17,19-20,24-25,30H,10-16,18H2,1-7H3/t24?,25-,29-/m1/s1
InChIKeyWZZODGDWSWMDJC-FGBHTTSXSA-N
XLogP4.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-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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Launch Full Analysis

Related Compounds

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
(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 126665191
tert-butyl 4-[[[(1R,9S,13S)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylamino]methyl]piperidine-1-carboxylate
CID 144623296
tert-butyl 4-[[1-(4-methoxyphenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113250404
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 4-[[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]amino]methyl]piperidine-1-carboxylate
CID 129285392
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065
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CID 11701760
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
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CID 54491063
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-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-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate (CID 90148688) is tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-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-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-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-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate is CC(C)C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C(C2)[C@H]1NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is WZZODGDWSWMDJC-FGBHTTSXSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-19(2)26(33)35-22-9-8-21-16-24-25(29(6,23(21)17-22)12-15-31(24)7)30-18-20-10-13-32(14-11-20)27(34)36-28(3,4)5/h8-9,17,19-20,24-25,30H,10-16,18H2,1-7H3/t24?,25-,29-/m1/s1.
What are the key properties of tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-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 499.70 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-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 90148688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).