(3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H15N3O3 — CID 95179461

IUPAC(3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1noc(C2CC2)n1
InChIInChI=1S/C14H15N3O3/c18-13-9-3-1-2-4-10(9)14(19)17(13)7-11-15-12(20-16-11)8-5-6-8/h1-2,8-10H,3-7H2/t9-,10-/m0/s1
InChIKeySAWIYAKUISYDNS-UWVGGRQHSA-N
MW273.29 g/mol
LogP1.40
Rot. Bonds3

About (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 95179461) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID95179461
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1noc(C2CC2)n1
InChIInChI=1S/C14H15N3O3/c18-13-9-3-1-2-4-10(9)14(19)17(13)7-11-15-12(20-16-11)8-5-6-8/h1-2,8-10H,3-7H2/t9-,10-/m0/s1
InChIKeySAWIYAKUISYDNS-UWVGGRQHSA-N
XLogP1.40
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.40
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'}

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Related Compounds

7-chloro-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]indole-2,3-dione
CID 61495325
(3S,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 115278431
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-one
CID 99836476
5-bromo-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-4-one
CID 66309150
5-cyclopropyl-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47395992
2-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606646
5-bromo-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyridin-2-one
CID 81422093
1'-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
CID 75475833
3'-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 71932103
5-cyclopropyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 56781190
3-[(4-bromopyrazol-1-yl)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 61495208
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one
CID 60564994

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 95179461) is (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1noc(C2CC2)n1.
What is the InChIKey of (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SAWIYAKUISYDNS-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13-9-3-1-2-4-10(9)14(19)17(13)7-11-15-12(20-16-11)8-5-6-8/h1-2,8-10H,3-7H2/t9-,10-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 273.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 95179461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).