methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate

C18H21NO3 — CID 118724461

IUPACmethyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate
SMILESCOC(=O)CC1=NO[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C18H21NO3/c1-21-15(20)10-14-16(11-5-3-2-4-6-11)17-12-7-8-13(9-12)18(17)22-19-14/h2-6,12-13,16-18H,7-10H2,1H3/t12-,13+,16+,17-,18-/m1/s1
InChIKeyQAMJZNPTSBBFDI-LTCQIXDTSA-N
MW299.37 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate

methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate (PubChem CID 118724461) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate
PubChem CID118724461
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate
SMILESCOC(=O)CC1=NO[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C18H21NO3/c1-21-15(20)10-14-16(11-5-3-2-4-6-11)17-12-7-8-13(9-12)18(17)22-19-14/h2-6,12-13,16-18H,7-10H2,1H3/t12-,13+,16+,17-,18-/m1/s1
InChIKeyQAMJZNPTSBBFDI-LTCQIXDTSA-N
XLogP3.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate (CID 118724461) is methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate is COC(=O)CC1=NO[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate?
The InChIKey is QAMJZNPTSBBFDI-LTCQIXDTSA-N. The full InChI is InChI=1S/C18H21NO3/c1-21-15(20)10-14-16(11-5-3-2-4-6-11)17-12-7-8-13(9-12)18(17)22-19-14/h2-6,12-13,16-18H,7-10H2,1H3/t12-,13+,16+,17-,18-/m1/s1.
What are the key properties of methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate?
methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate has a molecular weight of 299.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,6S,7R,8R)-6-phenyl-3-oxa-4-azatricyclo[6.2.1.02,7]undec-4-en-5-yl]acetate is sourced from PubChem (CID 118724461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).