methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate

C21H25NO3 — CID 146167034

IUPACmethyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@]34CC=CC(OC13)C4N(Cc1ccccc1)C2
InChIInChI=1S/C21H25NO3/c1-24-19(23)21-12-6-11-20-10-5-9-16(25-18(20)21)17(20)22(14-21)13-15-7-3-2-4-8-15/h2-5,7-9,16-18H,6,10-14H2,1H3/t16?,17?,18?,20-,21-/m1/s1
InChIKeyAVTDMEXIJOJWQZ-BMCGFAJBSA-N
MW339.44 g/mol
LogP2.93
Rot. Bonds3

About methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate

methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate (PubChem CID 146167034) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate
PubChem CID146167034
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate
SMILESCOC(=O)[C@@]12CCC[C@@]34CC=CC(OC13)C4N(Cc1ccccc1)C2
InChIInChI=1S/C21H25NO3/c1-24-19(23)21-12-6-11-20-10-5-9-16(25-18(20)21)17(20)22(14-21)13-15-7-3-2-4-8-15/h2-5,7-9,16-18H,6,10-14H2,1H3/t16?,17?,18?,20-,21-/m1/s1
InChIKeyAVTDMEXIJOJWQZ-BMCGFAJBSA-N
XLogP2.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167032
methyl (1S,9R,13S)-7-benzyl-13-hydroxy-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
CID 146167033
ethyl (1R,5S,9S)-3-(3-phenylpropyl)-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11842951
ethyl (1S,7S,8R)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
CID 11844859
ethyl (1R,7S,8S)-10-(3-phenylpropyl)-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
CID 17760052
ethyl (1R,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 102351350
ethyl (1S,5R)-9-oxo-3-[(1S)-1-phenylethyl]-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 102351352
ethyl (1S,7R,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
CID 102351354
ethyl (1R,7S,8R)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
CID 102351355
ethyl (1S,7S,8S)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
CID 102351356
ethyl (1R,7R,8R)-10-[(1S)-1-phenylethyl]-6-oxa-10-azatricyclo[6.3.3.01,7]tetradec-3-ene-8-carboxylate
CID 102351357

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate?
The IUPAC name of methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate (CID 146167034) is methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate?
The canonical SMILES for methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate is COC(=O)[C@@]12CCC[C@@]34CC=CC(OC13)C4N(Cc1ccccc1)C2.
What is the InChIKey of methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate?
The InChIKey is AVTDMEXIJOJWQZ-BMCGFAJBSA-N. The full InChI is InChI=1S/C21H25NO3/c1-24-19(23)21-12-6-11-20-10-5-9-16(25-18(20)21)17(20)22(14-21)13-15-7-3-2-4-8-15/h2-5,7-9,16-18H,6,10-14H2,1H3/t16?,17?,18?,20-,21-/m1/s1.
What are the key properties of methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate?
methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-7-benzyl-14-oxa-7-azatetracyclo[7.3.2.01,8.05,13]tetradec-10-ene-5-carboxylate is sourced from PubChem (CID 146167034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).