methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate

C17H18N2O6 — CID 155506259

IUPACmethyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
SMILESCOC(=O)c1cc(O)cc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C17H18N2O6/c1-24-16(23)11-6-10(7-12(20)8-11)15(22)18-3-2-17-13(18)9-14(21)19(17)4-5-25-17/h6-8,13,20H,2-5,9H2,1H3/t13-,17+/m1/s1
InChIKeyKKFFQGARBFDGTG-DYVFJYSZSA-N
MW346.34 g/mol
LogP0.35
Rot. Bonds2

About methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate

methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate (PubChem CID 155506259) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
PubChem CID155506259
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
SMILESCOC(=O)c1cc(O)cc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C17H18N2O6/c1-24-16(23)11-6-10(7-12(20)8-11)15(22)18-3-2-17-13(18)9-14(21)19(17)4-5-25-17/h6-8,13,20H,2-5,9H2,1H3/t13-,17+/m1/s1
InChIKeyKKFFQGARBFDGTG-DYVFJYSZSA-N
XLogP0.35
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
CID 155504187
(1S,8R)-9-(4-chloro-1-methylpyrrole-2-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155506940
(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
(1S,8R)-9-[3-(1H-imidazol-2-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493635
methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
CID 154820807
4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide
CID 155504785
(1S,8R)-9-(2H-benzotriazole-5-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one;formic acid
CID 155939957
(1S,5R)-4-(quinoline-6-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154823163
methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
CID 155499717
(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496044
(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155497530
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
The IUPAC name of methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate (CID 155506259) is methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate.
What is the SMILES notation for methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
The canonical SMILES for methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate is COC(=O)c1cc(O)cc(C(=O)N2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1.
What is the InChIKey of methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
The InChIKey is KKFFQGARBFDGTG-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-24-16(23)11-6-10(7-12(20)8-11)15(22)18-3-2-17-13(18)9-14(21)19(17)4-5-25-17/h6-8,13,20H,2-5,9H2,1H3/t13-,17+/m1/s1.
What are the key properties of methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate has a molecular weight of 346.34 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate is sourced from PubChem (CID 155506259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).