(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid

C17H22N2O4 — CID 172724358

IUPAC(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@H](CN1C(=O)O)N(Cc1ccccc1)C2
InChIInChI=1S/C17H22N2O4/c1-23-16(20)15-13-7-8-14(11-19(15)17(21)22)18(10-13)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyGYDZKLPDBNBUTJ-KFWWJZLASA-N
MW318.37 g/mol
LogP1.80
Rot. Bonds3

About (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid

(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid (PubChem CID 172724358) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
PubChem CID172724358
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@H](CN1C(=O)O)N(Cc1ccccc1)C2
InChIInChI=1S/C17H22N2O4/c1-23-16(20)15-13-7-8-14(11-19(15)17(21)22)18(10-13)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyGYDZKLPDBNBUTJ-KFWWJZLASA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
The IUPAC name of (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid (CID 172724358) is (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid is COC(=O)[C@@H]1[C@@H]2CC[C@H](CN1C(=O)O)N(Cc1ccccc1)C2.
What is the InChIKey of (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
The InChIKey is GYDZKLPDBNBUTJ-KFWWJZLASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-16(20)15-13-7-8-14(11-19(15)17(21)22)18(10-13)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3,(H,21,22)/t13-,14-,15+/m1/s1.
What are the key properties of (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid?
(1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-6-benzyl-2-methoxycarbonyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylic acid is sourced from PubChem (CID 172724358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).