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

C10H18N2O3 — CID 170451229

IUPAC(1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid
SMILESC[C@H](O)[C@H]1NC[C@H]2CC[C@@H]1CN2C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(13)9-7-2-3-8(4-11-9)12(5-7)10(14)15/h6-9,11,13H,2-5H2,1H3,(H,14,15)/t6-,7+,8+,9+/m0/s1
InChIKeyIBWUDICFLFBLFZ-JQCXWYLXSA-N
MW214.26 g/mol
LogP0.10
Rot. Bonds1

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

(1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid (PubChem CID 170451229) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid
PubChem CID170451229
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid
SMILESC[C@H](O)[C@H]1NC[C@H]2CC[C@@H]1CN2C(=O)O
InChIInChI=1S/C10H18N2O3/c1-6(13)9-7-2-3-8(4-11-9)12(5-7)10(14)15/h6-9,11,13H,2-5H2,1H3,(H,14,15)/t6-,7+,8+,9+/m0/s1
InChIKeyIBWUDICFLFBLFZ-JQCXWYLXSA-N
XLogP0.10
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid?
The IUPAC name of (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid (CID 170451229) is (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid is C[C@H](O)[C@H]1NC[C@H]2CC[C@@H]1CN2C(=O)O.
What is the InChIKey of (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid?
The InChIKey is IBWUDICFLFBLFZ-JQCXWYLXSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-6(13)9-7-2-3-8(4-11-9)12(5-7)10(14)15/h6-9,11,13H,2-5H2,1H3,(H,14,15)/t6-,7+,8+,9+/m0/s1.
What are the key properties of (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid?
(1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[(1S)-1-hydroxyethyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylic acid is sourced from PubChem (CID 170451229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).