[(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid

C13H19N5O6 — CID 122589197

IUPAC[(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid
SMILESC=CCON1C(=O)N2C[C@H]1/C(=N\OCC(N)=O)C[C@H]2CNC(=O)O
InChIInChI=1S/C13H19N5O6/c1-2-3-24-18-10-6-17(13(18)22)8(5-15-12(20)21)4-9(10)16-23-7-11(14)19/h2,8,10,15H,1,3-7H2,(H2,14,19)(H,20,21)/b16-9-/t8-,10-/m0/s1
InChIKeyPPQGGZHXBGPQGO-FYGQBWNHSA-N
MW341.32 g/mol
LogP-0.89
Rot. Bonds8

About [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid

[(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid (PubChem CID 122589197) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid
PubChem CID122589197
Molecular FormulaC13H19N5O6
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name[(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid
SMILESC=CCON1C(=O)N2C[C@H]1/C(=N\OCC(N)=O)C[C@H]2CNC(=O)O
InChIInChI=1S/C13H19N5O6/c1-2-3-24-18-10-6-17(13(18)22)8(5-15-12(20)21)4-9(10)16-23-7-11(14)19/h2,8,10,15H,1,3-7H2,(H2,14,19)(H,20,21)/b16-9-/t8-,10-/m0/s1
InChIKeyPPQGGZHXBGPQGO-FYGQBWNHSA-N
XLogP-0.89
TPSA146.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid?
The IUPAC name of [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid (CID 122589197) is [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid.
What is the SMILES notation for [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid?
The canonical SMILES for [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid is C=CCON1C(=O)N2C[C@H]1/C(=N\OCC(N)=O)C[C@H]2CNC(=O)O.
What is the InChIKey of [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid?
The InChIKey is PPQGGZHXBGPQGO-FYGQBWNHSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-2-3-24-18-10-6-17(13(18)22)8(5-15-12(20)21)4-9(10)16-23-7-11(14)19/h2,8,10,15H,1,3-7H2,(H2,14,19)(H,20,21)/b16-9-/t8-,10-/m0/s1.
What are the key properties of [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid?
[(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid has a molecular weight of 341.32 g/mol, XLogP of -0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4Z,5S)-4-(2-amino-2-oxoethoxy)imino-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylcarbamic acid is sourced from PubChem (CID 122589197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).