ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

C14H17NO5 — CID 907154

IUPACethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N3CCCO[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C14H17NO5/c1-2-18-12(17)9-8-4-5-14(20-8)10(9)11(16)15-6-3-7-19-13(14)15/h4-5,8-10,13H,2-3,6-7H2,1H3/t8-,9-,10+,13+,14+/m1/s1
InChIKeyDNPZPPHKBCNQCS-ZBEZCMNISA-N
MW279.29 g/mol
LogP0.08
Rot. Bonds2

About ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (PubChem CID 907154) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
PubChem CID907154
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N3CCCO[C@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C14H17NO5/c1-2-18-12(17)9-8-4-5-14(20-8)10(9)11(16)15-6-3-7-19-13(14)15/h4-5,8-10,13H,2-3,6-7H2,1H3/t8-,9-,10+,13+,14+/m1/s1
InChIKeyDNPZPPHKBCNQCS-ZBEZCMNISA-N
XLogP0.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 11874869
ethyl (1S,5R,6S,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 51422139
ethyl (1R,5S,6S,7S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1085867
ethyl (1R,5S,6S,7R)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124723753
ethyl (1S,2R,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 831940
ethyl (1S,5R,6S,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 102210862
ethyl (1R,2R,5R,6R,7S)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 162968627
ethyl (1S,2S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390624
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124722509
ethyl (1R,5R,6S,7S)-3-(4-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163099843
ethyl (1R,5R,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100966764

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The IUPAC name of ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate (CID 907154) is ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate.
What is the SMILES notation for ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The canonical SMILES for ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N3CCCO[C@H]3[C@]23C=C[C@H]1O3.
What is the InChIKey of ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
The InChIKey is DNPZPPHKBCNQCS-ZBEZCMNISA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-18-12(17)9-8-4-5-14(20-8)10(9)11(16)15-6-3-7-19-13(14)15/h4-5,8-10,13H,2-3,6-7H2,1H3/t8-,9-,10+,13+,14+/m1/s1.
What are the key properties of ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate?
ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate is sourced from PubChem (CID 907154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).