N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C15H20N2O3 — CID 99860174

IUPACN-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H20N2O3/c1-3-8(2)16-11(18)7-17-14(19)12-9-4-5-10(6-9)13(12)15(17)20/h4-5,8-10,12-13H,3,6-7H2,1-2H3,(H,16,18)/t8-,9-,10+,12-,13+/m0/s1
InChIKeyKJQCZMXFBJXGBL-VKISENBKSA-N
MW276.34 g/mol
LogP0.71
Rot. Bonds4

About N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 99860174) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID99860174
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC NameN-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCC[C@H](C)NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H20N2O3/c1-3-8(2)16-11(18)7-17-14(19)12-9-4-5-10(6-9)13(12)15(17)20/h4-5,8-10,12-13H,3,6-7H2,1-2H3,(H,16,18)/t8-,9-,10+,12-,13+/m0/s1
InChIKeyKJQCZMXFBJXGBL-VKISENBKSA-N
XLogP0.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
CID 98147880
N-[(2S)-1-(2,6-difluorophenyl)propan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98288474
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367049
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
CID 98307452
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 50877606
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153684
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 55717688
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-trimethylsilylethyl)acetamide
CID 102562408
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 99860174) is N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is CC[C@H](C)NC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is KJQCZMXFBJXGBL-VKISENBKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-8(2)16-11(18)7-17-14(19)12-9-4-5-10(6-9)13(12)15(17)20/h4-5,8-10,12-13H,3,6-7H2,1-2H3,(H,16,18)/t8-,9-,10+,12-,13+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 276.34 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 99860174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).