methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate

C18H22N2O4 — CID 155499717

IUPACmethyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C18H22N2O4/c1-23-17(22)14-5-2-4-13(10-14)12-19-8-6-18-15(19)11-16(21)20(18)7-3-9-24-18/h2,4-5,10,15H,3,6-9,11-12H2,1H3/t15-,18+/m1/s1
InChIKeyXZRJVYPFUZEVMH-QAPCUYQASA-N
MW330.38 g/mol
LogP1.40
Rot. Bonds3

About methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate

methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate (PubChem CID 155499717) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
PubChem CID155499717
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C18H22N2O4/c1-23-17(22)14-5-2-4-13(10-14)12-19-8-6-18-15(19)11-16(21)20(18)7-3-9-24-18/h2,4-5,10,15H,3,6-9,11-12H2,1H3/t15-,18+/m1/s1
InChIKeyXZRJVYPFUZEVMH-QAPCUYQASA-N
XLogP1.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
methyl 3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoate
CID 56906374
methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 82358789
(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154821124
methyl 3-[(2,5-dimethylmorpholin-4-yl)methyl]benzoate
CID 134007278
methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111333469
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
methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
CID 45073009
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633
methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
CID 75088533
methyl 3-(acetamidomethyl)benzoate
CID 20717921

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate (CID 155499717) is methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c1.
What is the InChIKey of methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate?
The InChIKey is XZRJVYPFUZEVMH-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22N2O4/c1-23-17(22)14-5-2-4-13(10-14)12-19-8-6-18-15(19)11-16(21)20(18)7-3-9-24-18/h2,4-5,10,15H,3,6-9,11-12H2,1H3/t15-,18+/m1/s1.
What are the key properties of methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate?
methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate has a molecular weight of 330.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate is sourced from PubChem (CID 155499717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).