[3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate

C17H17NO7 — CID 87222869

IUPAC[3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)OC1C(NC(=O)c2ccccc2O)=CC(=O)C2OC21
InChIInChI=1S/C17H17NO7/c1-8(2)23-17(22)25-13-10(7-12(20)14-15(13)24-14)18-16(21)9-5-3-4-6-11(9)19/h3-8,13-15,19H,1-2H3,(H,18,21)
InChIKeyYLPZVVSUBVXOPG-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.29
Rot. Bonds4

About [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate

[3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate (PubChem CID 87222869) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate
PubChem CID87222869
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name[3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate
SMILESCC(C)OC(=O)OC1C(NC(=O)c2ccccc2O)=CC(=O)C2OC21
InChIInChI=1S/C17H17NO7/c1-8(2)23-17(22)25-13-10(7-12(20)14-15(13)24-14)18-16(21)9-5-3-4-6-11(9)19/h3-8,13-15,19H,1-2H3,(H,18,21)
InChIKeyYLPZVVSUBVXOPG-UHFFFAOYSA-N
XLogP1.29
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[(1R,2R,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 53310057
2-hydroxy-N-[(1S,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 44828567
[3-[[4-(dimethylamino)-2-hydroxybenzoyl]amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] 2,2,2-trifluoroacetate
CID 87073739
N-(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-2-hydroxybenzamide
CID 85139124
N-[(1R,2S,5R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-hydroxybenzamide
CID 10422845
N-[2,6-di(propan-2-yl)phenyl]-2-hydroxybenzamide
CID 121296745
ethane;2-hydroxy-N-phenylbenzamide
CID 54170056
2-hydroxy-N-phenylbenzamide
CID 157209959
2-hydroxy-N-[2-(1-hydroxyethyl)phenyl]benzamide
CID 43508470
N-[2-(1-bromoethyl)phenyl]-2-hydroxybenzamide
CID 114315539
2-hydroxy-N-phenylbenzamide chloride
CID 19021936
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958

Frequently Asked Questions

What is the IUPAC name of [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate?
The IUPAC name of [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate (CID 87222869) is [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate.
What is the SMILES notation for [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate?
The canonical SMILES for [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate is CC(C)OC(=O)OC1C(NC(=O)c2ccccc2O)=CC(=O)C2OC21.
What is the InChIKey of [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate?
The InChIKey is YLPZVVSUBVXOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-8(2)23-17(22)25-13-10(7-12(20)14-15(13)24-14)18-16(21)9-5-3-4-6-11(9)19/h3-8,13-15,19H,1-2H3,(H,18,21).
What are the key properties of [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate?
[3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate has a molecular weight of 347.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-hydroxybenzoyl)amino]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] propan-2-yl carbonate is sourced from PubChem (CID 87222869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).