tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

C21H29NO6S — CID 10916858

IUPACtert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCc1ccc(S(=O)(=O)C2C[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO6S/c1-12-7-9-13(10-8-12)29(24,25)15-11-14-17-18(27-21(5,6)26-17)16(15)22(14)19(23)28-20(2,3)4/h7-10,14-18H,11H2,1-6H3/t14-,15?,16+,17-,18+/m1/s1
InChIKeyKVCWIQHCNIYUFA-KLUKMEKLSA-N
MW423.53 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate

tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (PubChem CID 10916858) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
PubChem CID10916858
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Nametert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
SMILESCc1ccc(S(=O)(=O)C2C[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H29NO6S/c1-12-7-9-13(10-8-12)29(24,25)15-11-14-17-18(27-21(5,6)26-17)16(15)22(14)19(23)28-20(2,3)4/h7-10,14-18H,11H2,1-6H3/t14-,15?,16+,17-,18+/m1/s1
InChIKeyKVCWIQHCNIYUFA-KLUKMEKLSA-N
XLogP3.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The IUPAC name of tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate (CID 10916858) is tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is Cc1ccc(S(=O)(=O)C2C[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
The InChIKey is KVCWIQHCNIYUFA-KLUKMEKLSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-12-7-9-13(10-8-12)29(24,25)15-11-14-17-18(27-21(5,6)26-17)16(15)22(14)19(23)28-20(2,3)4/h7-10,14-18H,11H2,1-6H3/t14-,15?,16+,17-,18+/m1/s1.
What are the key properties of tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate?
tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate is sourced from PubChem (CID 10916858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).