[4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H13N2O5- — CID 163168366

IUPAC[4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc(N([O-])O)cc1)C1=CC[C@H]2CC(=O)N12
InChIInChI=1S/C14H13N2O5/c17-13-7-11-5-6-12(15(11)13)14(18)21-8-9-1-3-10(4-2-9)16(19)20/h1-4,6,11,19H,5,7-8H2/q-1/t11-/m0/s1
InChIKeyPGAIAUASQOFEHY-NSHDSACASA-N
MW289.27 g/mol
LogP1.31
Rot. Bonds4

About [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 163168366) has the molecular formula C14H13N2O5- and a molecular weight of 289.27 g/mol. Its IUPAC name is [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID163168366
Molecular FormulaC14H13N2O5-
Molecular Weight289.27 g/mol
Exact Mass289.08
IUPAC Name[4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc(N([O-])O)cc1)C1=CC[C@H]2CC(=O)N12
InChIInChI=1S/C14H13N2O5/c17-13-7-11-5-6-12(15(11)13)14(18)21-8-9-1-3-10(4-2-9)16(19)20/h1-4,6,11,19H,5,7-8H2/q-1/t11-/m0/s1
InChIKeyPGAIAUASQOFEHY-NSHDSACASA-N
XLogP1.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[hydroxy(oxido)amino]phenyl]methyl 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 163168362
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
potassium;hydride;7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174326654
[(1S)-1-sulfooxyethyl] 7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88775248
benzyl 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12796946
(4-nitrophenyl)methyl 3-(cyclohexylsulfanylmethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154130312
(4-nitrophenyl)methyl 3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168
(4-nitrophenyl)methyl 3-(2-carbamoyloxypropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525604
(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525034
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715753

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 163168366) is [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccc(N([O-])O)cc1)C1=CC[C@H]2CC(=O)N12.
What is the InChIKey of [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is PGAIAUASQOFEHY-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N2O5/c17-13-7-11-5-6-12(15(11)13)14(18)21-8-9-1-3-10(4-2-9)16(19)20/h1-4,6,11,19H,5,7-8H2/q-1/t11-/m0/s1.
What are the key properties of [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 289.27 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(oxido)amino]phenyl]methyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 163168366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).