ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C16H17NO5 — CID 752528

IUPACethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H17NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-,13+,16-/m1/s1
InChIKeyUFTQIECOROIOFO-NFFDBFGFSA-N
MW303.31 g/mol
LogP1.12
Rot. Bonds4

About ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 752528) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID752528
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H17NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-,13+,16-/m1/s1
InChIKeyUFTQIECOROIOFO-NFFDBFGFSA-N
XLogP1.12
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (1S,5R,7S)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154809197
propan-2-yl (1R,5S,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310358
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
(1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11920322
(1S,7R)-3-(furan-2-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 132940057
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
propyl (1S,5R,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174043
(1R,5R,6R,7R)-N-(3,5-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98209855
ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 663450
ethyl (1R,5S,6S,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148416
propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174158
butyl (5S,6R,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91654043

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 752528) is ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(Cc3ccco3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is UFTQIECOROIOFO-NFFDBFGFSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-,13+,16-/m1/s1.
What are the key properties of ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 752528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).