dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C17H19NO5 — CID 101084021

IUPACdimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C17H19NO5/c1-22-16(20)13-11-8-9-12(14(13)17(21)23-2)18(11)15(19)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-
InChIKeyARLVSTQTENIKNZ-LVEBTZEWSA-N
MW317.34 g/mol
LogP1.25
Rot. Bonds3

About dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 101084021) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID101084021
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namedimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C17H19NO5/c1-22-16(20)13-11-8-9-12(14(13)17(21)23-2)18(11)15(19)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-
InChIKeyARLVSTQTENIKNZ-LVEBTZEWSA-N
XLogP1.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 101084021) is dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)c1ccccc1.
What is the InChIKey of dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ARLVSTQTENIKNZ-LVEBTZEWSA-N. The full InChI is InChI=1S/C17H19NO5/c1-22-16(20)13-11-8-9-12(14(13)17(21)23-2)18(11)15(19)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12+,13+,14-.
What are the key properties of dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 101084021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).