2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

C10H13N3O5 — CID 134352523

IUPAC2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OCC(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C10H13N3O5/c1-5-2-6-3-12(8(5)9(11)16)10(17)13(6)18-4-7(14)15/h2,6,8H,3-4H2,1H3,(H2,11,16)(H,14,15)/t6-,8+/m1/s1
InChIKeyRUDGJWAKUPBPKU-SVRRBLITSA-N
MW255.23 g/mol
LogP-1.08
Rot. Bonds4

About 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid

2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (PubChem CID 134352523) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
PubChem CID134352523
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
SMILESCC1=C[C@@H]2CN(C(=O)N2OCC(=O)O)[C@@H]1C(N)=O
InChIInChI=1S/C10H13N3O5/c1-5-2-6-3-12(8(5)9(11)16)10(17)13(6)18-4-7(14)15/h2,6,8H,3-4H2,1H3,(H2,11,16)(H,14,15)/t6-,8+/m1/s1
InChIKeyRUDGJWAKUPBPKU-SVRRBLITSA-N
XLogP-1.08
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid (CID 134352523) is 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is CC1=C[C@@H]2CN(C(=O)N2OCC(=O)O)[C@@H]1C(N)=O.
What is the InChIKey of 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
The InChIKey is RUDGJWAKUPBPKU-SVRRBLITSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-5-2-6-3-12(8(5)9(11)16)10(17)13(6)18-4-7(14)15/h2,6,8H,3-4H2,1H3,(H2,11,16)(H,14,15)/t6-,8+/m1/s1.
What are the key properties of 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid?
2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid has a molecular weight of 255.23 g/mol, XLogP of -1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid is sourced from PubChem (CID 134352523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).