(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C7H10N2O3 — CID 174173317

IUPAC(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)C1NC(=O)[C@@H]2CC[C@H]1N2
InChIInChI=1S/C7H10N2O3/c10-6-4-2-1-3(8-4)5(9-6)7(11)12/h3-5,8H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5?/m1/s1
InChIKeyLTFNFVAUWVDNAM-OVEKKEMJSA-N
MW170.17 g/mol
LogP-1.31
Rot. Bonds1

About (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 174173317) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID174173317
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)C1NC(=O)[C@@H]2CC[C@H]1N2
InChIInChI=1S/C7H10N2O3/c10-6-4-2-1-3(8-4)5(9-6)7(11)12/h3-5,8H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5?/m1/s1
InChIKeyLTFNFVAUWVDNAM-OVEKKEMJSA-N
XLogP-1.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 174173317) is (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)C1NC(=O)[C@@H]2CC[C@H]1N2.
What is the InChIKey of (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is LTFNFVAUWVDNAM-OVEKKEMJSA-N. The full InChI is InChI=1S/C7H10N2O3/c10-6-4-2-1-3(8-4)5(9-6)7(11)12/h3-5,8H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5?/m1/s1.
What are the key properties of (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of -1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 174173317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).