methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate

C16H15NO3 — CID 98554703

IUPACmethyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate
SMILESCOC(=O)N1C=C[C@@H]2[C@@H](C=C1)[C@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C16H15NO3/c1-19-16(18)17-8-6-12-13(7-9-17)15-11-5-3-2-4-10(11)14(12)20-15/h2-9,12-15H,1H3/t12-,13-,14+,15+/m1/s1
InChIKeyQQVABBKPVCVBGR-KBXIAJHMSA-N
MW269.30 g/mol
LogP3.15
Rot. Bonds

About methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate

methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate (PubChem CID 98554703) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate
PubChem CID98554703
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namemethyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate
SMILESCOC(=O)N1C=C[C@@H]2[C@@H](C=C1)[C@H]1O[C@H]2c2ccccc21
InChIInChI=1S/C16H15NO3/c1-19-16(18)17-8-6-12-13(7-9-17)15-11-5-3-2-4-10(11)14(12)20-15/h2-9,12-15H,1H3/t12-,13-,14+,15+/m1/s1
InChIKeyQQVABBKPVCVBGR-KBXIAJHMSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate?
The IUPAC name of methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate (CID 98554703) is methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate.
What is the SMILES notation for methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate?
The canonical SMILES for methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate is COC(=O)N1C=C[C@@H]2[C@@H](C=C1)[C@H]1O[C@H]2c2ccccc21.
What is the InChIKey of methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate?
The InChIKey is QQVABBKPVCVBGR-KBXIAJHMSA-N. The full InChI is InChI=1S/C16H15NO3/c1-19-16(18)17-8-6-12-13(7-9-17)15-11-5-3-2-4-10(11)14(12)20-15/h2-9,12-15H,1H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate?
methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,8R,9R)-16-oxa-5-azatetracyclo[7.6.1.02,8.010,15]hexadeca-3,6,10,12,14-pentaene-5-carboxylate is sourced from PubChem (CID 98554703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).