methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate

C18H23NO4 — CID 171604441

IUPACmethyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC/C=C\CO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C18H23NO4/c1-21-18(20)13-5-6-15-16-12-14(7-8-19-16)22-9-3-2-4-10-23-17(15)11-13/h2-3,5-6,11,14,16,19H,4,7-10,12H2,1H3/b3-2-/t14-,16-/m0/s1
InChIKeyKYDZUWAMZWRASE-PCYIJXPVSA-N
MW317.39 g/mol
LogP2.62
Rot. Bonds1

About methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate

methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate (PubChem CID 171604441) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate
PubChem CID171604441
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC/C=C\CO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C18H23NO4/c1-21-18(20)13-5-6-15-16-12-14(7-8-19-16)22-9-3-2-4-10-23-17(15)11-13/h2-3,5-6,11,14,16,19H,4,7-10,12H2,1H3/b3-2-/t14-,16-/m0/s1
InChIKeyKYDZUWAMZWRASE-PCYIJXPVSA-N
XLogP2.62
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate with MolForge

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Related Compounds

methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate
CID 164586379
methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate
CID 164586411
18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate
CID 164586142
methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate
CID 164586192
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate
CID 177175272
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
CID 125468644
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404

Frequently Asked Questions

What is the IUPAC name of methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate?
The IUPAC name of methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate (CID 171604441) is methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate.
What is the SMILES notation for methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate?
The canonical SMILES for methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate is COC(=O)c1ccc2c(c1)OCC/C=C\CO[C@H]1CCN[C@H]2C1.
What is the InChIKey of methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate?
The InChIKey is KYDZUWAMZWRASE-PCYIJXPVSA-N. The full InChI is InChI=1S/C18H23NO4/c1-21-18(20)13-5-6-15-16-12-14(7-8-19-16)22-9-3-2-4-10-23-17(15)11-13/h2-3,5-6,11,14,16,19H,4,7-10,12H2,1H3/b3-2-/t14-,16-/m0/s1.
What are the key properties of methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate?
methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate is sourced from PubChem (CID 171604441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).