methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate

C18H20N2O5 — CID 155504187

IUPACmethyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C18H20N2O5/c1-24-17(23)13-5-3-12(4-6-13)16(22)19-9-7-18-14(19)11-15(21)20(18)8-2-10-25-18/h3-6,14H,2,7-11H2,1H3/t14-,18+/m1/s1
InChIKeyWQDIARLHTXYANC-KDOFPFPSSA-N
MW344.37 g/mol
LogP1.04
Rot. Bonds2

About methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate

methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate (PubChem CID 155504187) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
PubChem CID155504187
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1
InChIInChI=1S/C18H20N2O5/c1-24-17(23)13-5-3-12(4-6-13)16(22)19-9-7-18-14(19)11-15(21)20(18)8-2-10-25-18/h3-6,14H,2,7-11H2,1H3/t14-,18+/m1/s1
InChIKeyWQDIARLHTXYANC-KDOFPFPSSA-N
XLogP1.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate with MolForge

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Related Compounds

methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
CID 155506259
(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
(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,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633
(1S,5R)-4-(4-chloro-1-methylpyrrole-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155915399
(1S,5R)-4-(3-phenylprop-2-enoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 171150714
(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492859
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
(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-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154821124
formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155940429

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate?
The IUPAC name of methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate (CID 155504187) is methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)cc1.
What is the InChIKey of methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate?
The InChIKey is WQDIARLHTXYANC-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-17(23)13-5-3-12(4-6-13)16(22)19-9-7-18-14(19)11-15(21)20(18)8-2-10-25-18/h3-6,14H,2,7-11H2,1H3/t14-,18+/m1/s1.
What are the key properties of methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate?
methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate has a molecular weight of 344.37 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecane-4-carbonyl]benzoate is sourced from PubChem (CID 155504187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).