(2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C12H20N4O3 — CID 157223521

IUPAC(2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NO[C@@H]1CCNC1
InChIInChI=1S/C12H20N4O3/c1-15-8-2-3-10(16(7-8)12(15)18)11(17)14-19-9-4-5-13-6-9/h8-10,13H,2-7H2,1H3,(H,14,17)/t8-,9-,10+/m1/s1
InChIKeyIDQFQIJQFGTKSN-BBBLOLIVSA-N
MW268.32 g/mol
LogP-0.71
Rot. Bonds3

About (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 157223521) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID157223521
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NO[C@@H]1CCNC1
InChIInChI=1S/C12H20N4O3/c1-15-8-2-3-10(16(7-8)12(15)18)11(17)14-19-9-4-5-13-6-9/h8-10,13H,2-7H2,1H3,(H,14,17)/t8-,9-,10+/m1/s1
InChIKeyIDQFQIJQFGTKSN-BBBLOLIVSA-N
XLogP-0.71
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 157223521) is (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NO[C@@H]1CCNC1.
What is the InChIKey of (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is IDQFQIJQFGTKSN-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-15-8-2-3-10(16(7-8)12(15)18)11(17)14-19-9-4-5-13-6-9/h8-10,13H,2-7H2,1H3,(H,14,17)/t8-,9-,10+/m1/s1.
What are the key properties of (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 268.32 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-methyl-7-oxo-N-[(3R)-pyrrolidin-3-yl]oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 157223521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).