methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate

C19H24N2O5 — CID 99845526

IUPACmethyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCCN1C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H24N2O5/c1-26-15(23)9-13-4-2-3-7-20(13)14(22)10-21-18(24)16-11-5-6-12(8-11)17(16)19(21)25/h5-6,11-13,16-17H,2-4,7-10H2,1H3/t11-,12+,13-,16-,17-/m0/s1
InChIKeyJKRQPJJVYPCBRK-ZWRJDUBHSA-N
MW360.41 g/mol
LogP0.74
Rot. Bonds4

About methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate

methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate (PubChem CID 99845526) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate
PubChem CID99845526
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCCN1C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H24N2O5/c1-26-15(23)9-13-4-2-3-7-20(13)14(22)10-21-18(24)16-11-5-6-12(8-11)17(16)19(21)25/h5-6,11-13,16-17H,2-4,7-10H2,1H3/t11-,12+,13-,16-,17-/m0/s1
InChIKeyJKRQPJJVYPCBRK-ZWRJDUBHSA-N
XLogP0.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]piperidin-2-yl]acetate
CID 61010841
methyl 2-[1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperidin-2-yl]acetate
CID 61010949
5-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 54916732
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
methyl 2-[1-(ethylcarbamoyl)piperidin-2-yl]acetate
CID 61010980
methyl 2-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-2-oxoacetate
CID 20713862
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
(1R,2S,6S,7S)-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149257
methyl 2-[1-(dimethylcarbamoyl)piperidin-2-yl]acetate
CID 79154755
methyl 2-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-2-yl]acetate
CID 61010538
methyl 2-[1-[3-(4-fluorophenoxy)propanoyl]piperidin-2-yl]acetate
CID 60520937
N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98284387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate (CID 99845526) is methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate is COC(=O)C[C@@H]1CCCCN1C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate?
The InChIKey is JKRQPJJVYPCBRK-ZWRJDUBHSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-26-15(23)9-13-4-2-3-7-20(13)14(22)10-21-18(24)16-11-5-6-12(8-11)17(16)19(21)25/h5-6,11-13,16-17H,2-4,7-10H2,1H3/t11-,12+,13-,16-,17-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate?
methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate has a molecular weight of 360.41 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate is sourced from PubChem (CID 99845526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).