N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

C12H16N2O3 — CID 12073382

IUPACN-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C12H16N2O3/c1-5-4-6(2)10(13-7(3)15)9-8(5)11(16)14-12(9)17/h4-5,8-10H,1-3H3,(H,13,15)(H,14,16,17)/t5-,8-,9-,10+/m0/s1
InChIKeyUMIPEBURFIQRDD-ALZOXMENSA-N
MW236.27 g/mol
LogP-0.02
Rot. Bonds1

About N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (PubChem CID 12073382) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
PubChem CID12073382
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]21
InChIInChI=1S/C12H16N2O3/c1-5-4-6(2)10(13-7(3)15)9-8(5)11(16)14-12(9)17/h4-5,8-10H,1-3H3,(H,13,15)(H,14,16,17)/t5-,8-,9-,10+/m0/s1
InChIKeyUMIPEBURFIQRDD-ALZOXMENSA-N
XLogP-0.02
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
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

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide
CID 4795608
N-cyclohexyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanamide
CID 6463520
[3-(4,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-propyl]-trimethyl-ammonium
CID 646692
2-[3-(dimethylamino)propyl]-4,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2859057
3-(1,3-Diketo-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethyl-ammonium;iodide
CID 646693
N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
CID 14458351
3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
CID 12073370
3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
CID 12073371
N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 12078741
(3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 132837700
1,2,5,6-Tetrahydro-N-(2,2,6,6-tetramethyl-4-piperidyl)phthalimide
CID 3018860
5-Fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one
CID 167229457

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The IUPAC name of N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (CID 12073382) is N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is CC(=O)N[C@@H]1C(C)=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]21.
What is the InChIKey of N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The InChIKey is UMIPEBURFIQRDD-ALZOXMENSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-5-4-6(2)10(13-7(3)15)9-8(5)11(16)14-12(9)17/h4-5,8-10H,1-3H3,(H,13,15)(H,14,16,17)/t5-,8-,9-,10+/m0/s1.
What are the key properties of N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide has a molecular weight of 236.27 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is sourced from PubChem (CID 12073382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).