methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate

C16H25NO4 — CID 10447224

IUPACmethyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
SMILESCOC(=O)[C@H]1CON2[C@@H]3[C@H]4CC[C@@](C)([C@@H]3O[C@@]12C)C4(C)C
InChIInChI=1S/C16H25NO4/c1-14(2)9-6-7-15(14,3)12-11(9)17-16(4,21-12)10(8-20-17)13(18)19-5/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12-,15+,16+/m1/s1
InChIKeyXDUMAQZJFHHMFV-GRUDOPTHSA-N
MW295.38 g/mol
LogP1.96
Rot. Bonds1

About methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate

methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate (PubChem CID 10447224) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
PubChem CID10447224
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
SMILESCOC(=O)[C@H]1CON2[C@@H]3[C@H]4CC[C@@](C)([C@@H]3O[C@@]12C)C4(C)C
InChIInChI=1S/C16H25NO4/c1-14(2)9-6-7-15(14,3)12-11(9)17-16(4,21-12)10(8-20-17)13(18)19-5/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12-,15+,16+/m1/s1
InChIKeyXDUMAQZJFHHMFV-GRUDOPTHSA-N
XLogP1.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The IUPAC name of methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate (CID 10447224) is methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate.
What is the SMILES notation for methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The canonical SMILES for methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate is COC(=O)[C@H]1CON2[C@@H]3[C@H]4CC[C@@](C)([C@@H]3O[C@@]12C)C4(C)C.
What is the InChIKey of methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
The InChIKey is XDUMAQZJFHHMFV-GRUDOPTHSA-N. The full InChI is InChI=1S/C16H25NO4/c1-14(2)9-6-7-15(14,3)12-11(9)17-16(4,21-12)10(8-20-17)13(18)19-5/h9-12H,6-8H2,1-5H3/t9-,10-,11-,12-,15+,16+/m1/s1.
What are the key properties of methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate?
methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate is sourced from PubChem (CID 10447224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).