(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H17N3O4 — CID 99989834

IUPAC(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1oncc1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C16H17N3O4/c1-9-13(6-17-23-9)14(20)18-7-10(8-18)19-15(21)11-4-2-3-5-12(11)16(19)22/h2-3,6,10-12H,4-5,7-8H2,1H3/t11-,12+
InChIKeyBSSCFSJFUBFADH-TXEJJXNPSA-N
MW315.33 g/mol
LogP0.76
Rot. Bonds2

About (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99989834) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99989834
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1oncc1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C16H17N3O4/c1-9-13(6-17-23-9)14(20)18-7-10(8-18)19-15(21)11-4-2-3-5-12(11)16(19)22/h2-3,6,10-12H,4-5,7-8H2,1H3/t11-,12+
InChIKeyBSSCFSJFUBFADH-TXEJJXNPSA-N
XLogP0.76
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99989834) is (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1oncc1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1.
What is the InChIKey of (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BSSCFSJFUBFADH-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-13(6-17-23-9)14(20)18-7-10(8-18)19-15(21)11-4-2-3-5-12(11)16(19)22/h2-3,6,10-12H,4-5,7-8H2,1H3/t11-,12+.
What are the key properties of (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 315.33 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99989834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).