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

C27H42N2O3 — CID 144623296

IUPACtert-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
SMILESCC1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H42N2O3/c1-18-9-12-27(5)23-16-21(30)8-7-20(23)15-22(18)24(27)28(6)17-19-10-13-29(14-11-19)25(31)32-26(2,3)4/h7-8,16,18-19,22,24,30H,9-15,17H2,1-6H3/t18?,22-,24-,27+/m0/s1
InChIKeyAKVPGYJQGQYSAB-WHYOKNOCSA-N
MW442.64 g/mol
LogP5.20
Rot. Bonds3

About 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

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 (PubChem CID 144623296) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144623296
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Nametert-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
SMILESCC1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H42N2O3/c1-18-9-12-27(5)23-16-21(30)8-7-20(23)15-22(18)24(27)28(6)17-19-10-13-29(14-11-19)25(31)32-26(2,3)4/h7-8,16,18-19,22,24,30H,9-15,17H2,1-6H3/t18?,22-,24-,27+/m0/s1
InChIKeyAKVPGYJQGQYSAB-WHYOKNOCSA-N
XLogP5.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
(1R,9R,13R)-1,10-dimethyl-13-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507292
tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane
CID 142248599
N-tert-butyl-4-[[[(9R,10R)-6-hydroxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]-methylamino]methyl]piperidine-1-carboxamide
CID 144958186
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 51131918
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
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
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
(1S,9R,13R)-13-[(1-benzylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665244
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is AKVPGYJQGQYSAB-WHYOKNOCSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-18-9-12-27(5)23-16-21(30)8-7-20(23)15-22(18)24(27)28(6)17-19-10-13-29(14-11-19)25(31)32-26(2,3)4/h7-8,16,18-19,22,24,30H,9-15,17H2,1-6H3/t18?,22-,24-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.64 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144623296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).