ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate

C12H19NO4 — CID 125041660

IUPACethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@H]2C[C@H]1[C@@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H19NO4/c1-4-15-11(14)8-6-5-7(13-8)10-9(6)16-12(2,3)17-10/h6-10,13H,4-5H2,1-3H3/t6-,7+,8-,9+,10+/m1/s1
InChIKeyJJQYWHISCWGHHN-KGDYZURWSA-N
MW241.29 g/mol
LogP0.43
Rot. Bonds2

About ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate

ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate (PubChem CID 125041660) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
PubChem CID125041660
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@H]2C[C@H]1[C@@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H19NO4/c1-4-15-11(14)8-6-5-7(13-8)10-9(6)16-12(2,3)17-10/h6-10,13H,4-5H2,1-3H3/t6-,7+,8-,9+,10+/m1/s1
InChIKeyJJQYWHISCWGHHN-KGDYZURWSA-N
XLogP0.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate with MolForge

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Related Compounds

ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
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ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042
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CID 70808967
ethyl (1R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 54230986
ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 15415584
4-O-ethyl 2-O-methyl (2S,4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-2,4-dicarboxylate
CID 72737158
ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
CID 10647909
ethyl 3-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 25141891
ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59519757
ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
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ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The IUPAC name of ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate (CID 125041660) is ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The canonical SMILES for ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate is CCOC(=O)[C@@H]1N[C@H]2C[C@H]1[C@@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
The InChIKey is JJQYWHISCWGHHN-KGDYZURWSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-15-11(14)8-6-5-7(13-8)10-9(6)16-12(2,3)17-10/h6-10,13H,4-5H2,1-3H3/t6-,7+,8-,9+,10+/m1/s1.
What are the key properties of ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate?
ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6S,7S,9R)-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate is sourced from PubChem (CID 125041660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).