[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

C19H19ClN2O5 — CID 21175651

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O5/c20-12-2-1-3-13(7-12)21-14(23)9-27-15(24)8-22-18(25)16-10-4-5-11(6-10)17(16)19(22)26/h1-3,7,10-11,16-17H,4-6,8-9H2,(H,21,23)/t10-,11-,16+,17+/m1/s1
InChIKeyGYDDFBYSGVJPPN-BBHZHJQOSA-N
MW390.82 g/mol
LogP1.85
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 21175651) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID21175651
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O5/c20-12-2-1-3-13(7-12)21-14(23)9-27-15(24)8-22-18(25)16-10-4-5-11(6-10)17(16)19(22)26/h1-3,7,10-11,16-17H,4-6,8-9H2,(H,21,23)/t10-,11-,16+,17+/m1/s1
InChIKeyGYDDFBYSGVJPPN-BBHZHJQOSA-N
XLogP1.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945446
[2-(3-acetylanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124645736
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945405
[2-(3-chloroanilino)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945533
[2-(2-chloroanilino)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175642
[2-(4-acetylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175630
[2-(3-chloroanilino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776828
(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277257
[2-(2-ethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98324225
2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 126210848
N-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945391

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 21175651) is [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is O=C(COC(=O)CN1C(=O)[C@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is GYDDFBYSGVJPPN-BBHZHJQOSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c20-12-2-1-3-13(7-12)21-14(23)9-27-15(24)8-22-18(25)16-10-4-5-11(6-10)17(16)19(22)26/h1-3,7,10-11,16-17H,4-6,8-9H2,(H,21,23)/t10-,11-,16+,17+/m1/s1.
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
[2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 390.82 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 21175651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).