tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate

C21H35NO5 — CID 139091865

IUPACtert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate
SMILESC[C@@H]1C[C@H]2C[C@H]3O[C@@](O)(C1)[C@@]21CCCN(C(=O)OC(C)(C)C)CCC[C@@]31O
InChIInChI=1S/C21H35NO5/c1-14-11-15-12-16-20(24)8-6-10-22(17(23)27-18(2,3)4)9-5-7-19(15,20)21(25,13-14)26-16/h14-16,24-25H,5-13H2,1-4H3/t14-,15+,16-,19+,20-,21+/m1/s1
InChIKeyBAFKJDJUZRNFOY-GOLBOHCDSA-N
MW381.51 g/mol
LogP3.05
Rot. Bonds

About tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate

tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate (PubChem CID 139091865) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate
PubChem CID139091865
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Nametert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate
SMILESC[C@@H]1C[C@H]2C[C@H]3O[C@@](O)(C1)[C@@]21CCCN(C(=O)OC(C)(C)C)CCC[C@@]31O
InChIInChI=1S/C21H35NO5/c1-14-11-15-12-16-20(24)8-6-10-22(17(23)27-18(2,3)4)9-5-7-19(15,20)21(25,13-14)26-16/h14-16,24-25H,5-13H2,1-4H3/t14-,15+,16-,19+,20-,21+/m1/s1
InChIKeyBAFKJDJUZRNFOY-GOLBOHCDSA-N
XLogP3.05
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 53348720
tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
CID 135067265
tert-butyl (2S)-2-methyl-1-oxa-4,10-diazaspiro[5.6]dodecane-10-carboxylate
CID 129069930
3-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 77134570
tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
CID 124523450
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
CID 71560839
tert-butyl 3,3,5,5-tetradeuterio-4-methylpiperidine-1-carboxylate
CID 118402230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate?
The IUPAC name of tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate (CID 139091865) is tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate is C[C@@H]1C[C@H]2C[C@H]3O[C@@](O)(C1)[C@@]21CCCN(C(=O)OC(C)(C)C)CCC[C@@]31O.
What is the InChIKey of tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate?
The InChIKey is BAFKJDJUZRNFOY-GOLBOHCDSA-N. The full InChI is InChI=1S/C21H35NO5/c1-14-11-15-12-16-20(24)8-6-10-22(17(23)27-18(2,3)4)9-5-7-19(15,20)21(25,13-14)26-16/h14-16,24-25H,5-13H2,1-4H3/t14-,15+,16-,19+,20-,21+/m1/s1.
What are the key properties of tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate?
tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate has a molecular weight of 381.51 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,10S,11R,13S,15R)-10,13-dihydroxy-15-methyl-12-oxa-6-azatetracyclo[9.5.1.02,10.02,13]heptadecane-6-carboxylate is sourced from PubChem (CID 139091865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).