[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate

C12H13NO3 — CID 6975459

IUPAC[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
SMILESC[C@@H]1OCC/C1=N/OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9-11(7-8-15-9)13-16-12(14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/b13-11-/t9-/m0/s1
InChIKeyFQYSZDIJDWBINJ-ZWVWWYOOSA-N
MW219.24 g/mol
LogP2.01
Rot. Bonds2

About [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate

[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate (PubChem CID 6975459) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
PubChem CID6975459
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
SMILESC[C@@H]1OCC/C1=N/OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c1-9-11(7-8-15-9)13-16-12(14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/b13-11-/t9-/m0/s1
InChIKeyFQYSZDIJDWBINJ-ZWVWWYOOSA-N
XLogP2.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[(Z)-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 5403700
[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 7065690
[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7380858
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
[(E)-ethylideneamino] benzoate
CID 59571787
[(3,3-diphenylcyclobutylidene)amino] benzoate
CID 11772212
[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate
CID 46232765
(2-methylmorpholin-3-yl) benzoate
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[(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate
CID 134872646
[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 3883785
[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 6339508

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate (CID 6975459) is [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate is C[C@@H]1OCC/C1=N/OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate?
The InChIKey is FQYSZDIJDWBINJ-ZWVWWYOOSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9-11(7-8-15-9)13-16-12(14)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/b13-11-/t9-/m0/s1.
What are the key properties of [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate?
[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate has a molecular weight of 219.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate is sourced from PubChem (CID 6975459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).