[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H19NO4 — CID 18556110

IUPAC[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C18H19NO4/c1-11(20)13-4-6-15(7-5-13)19-17(21)10-23-18(22)16-9-12-2-3-14(16)8-12/h2-7,12,14,16H,8-10H2,1H3,(H,19,21)/t12-,14-,16+/m0/s1
InChIKeyXHSWNAWNVXTEEN-DUVNUKRYSA-N
MW313.35 g/mol
LogP2.58
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18556110) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18556110
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C18H19NO4/c1-11(20)13-4-6-15(7-5-13)19-17(21)10-23-18(22)16-9-12-2-3-14(16)8-12/h2-7,12,14,16H,8-10H2,1H3,(H,19,21)/t12-,14-,16+/m0/s1
InChIKeyXHSWNAWNVXTEEN-DUVNUKRYSA-N
XLogP2.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
[2-(4-nitroanilino)-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11913966
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7041397
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7458866
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23307153
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99676056
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4023699
[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18532198
[2-(3-cyanoanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23879646
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18556110) is [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XHSWNAWNVXTEEN-DUVNUKRYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(20)13-4-6-15(7-5-13)19-17(21)10-23-18(22)16-9-12-2-3-14(16)8-12/h2-7,12,14,16H,8-10H2,1H3,(H,19,21)/t12-,14-,16+/m0/s1.
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18556110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).