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

C20H20ClNO4 — CID 18390624

IUPACethyl (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
SMILESC=CC[C@@H]1N(c2ccc(Cl)cc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C20H20ClNO4/c1-3-5-15-20-11-10-14(26-20)16(19(24)25-4-2)17(20)18(23)22(15)13-8-6-12(21)7-9-13/h3,6-11,14-17H,1,4-5H2,2H3/t14-,15-,16-,17-,20+/m0/s1
InChIKeyZXQWXPZHCBDOMJ-DRCYAFTPSA-N
MW373.84 g/mol
LogP3.13
Rot. Bonds5

About 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

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 (PubChem CID 18390624) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID18390624
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Nameethyl (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
SMILESC=CC[C@@H]1N(c2ccc(Cl)cc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C20H20ClNO4/c1-3-5-15-20-11-10-14(26-20)16(19(24)25-4-2)17(20)18(23)22(15)13-8-6-12(21)7-9-13/h3,6-11,14-17H,1,4-5H2,2H3/t14-,15-,16-,17-,20+/m0/s1
InChIKeyZXQWXPZHCBDOMJ-DRCYAFTPSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (1R,2R,5R,6S,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 163072195
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
(1S,2R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11885409
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1S,2R,5S,6R,7R)-3-(3-chloro-4-fluorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11885412
3-(4-bromophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4715163
(1S,2R,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953552
(1S,2S,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 18390637
(1S,2S,5R,6R,7R)-3-(2-methylphenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11873998
(1S,2S,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11880943

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@@H]1N(c2ccc(Cl)cc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3C=C[C@]21O3.
What is the InChIKey of 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?
The InChIKey is ZXQWXPZHCBDOMJ-DRCYAFTPSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-3-5-15-20-11-10-14(26-20)16(19(24)25-4-2)17(20)18(23)22(15)13-8-6-12(21)7-9-13/h3,6-11,14-17H,1,4-5H2,2H3/t14-,15-,16-,17-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 373.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18390624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).