(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H15NO3 — CID 104963199

IUPAC(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1(CO)CC1
InChIInChI=1S/C12H15NO3/c14-7-12(5-6-12)13-10(15)8-3-1-2-4-9(8)11(13)16/h1-2,8-9,14H,3-7H2/t8-,9+
InChIKeyJKEUNKKIEYVHFN-DTORHVGOSA-N
MW221.26 g/mol
LogP0.46
Rot. Bonds2

About (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 104963199) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID104963199
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1(CO)CC1
InChIInChI=1S/C12H15NO3/c14-7-12(5-6-12)13-10(15)8-3-1-2-4-9(8)11(13)16/h1-2,8-9,14H,3-7H2/t8-,9+
InChIKeyJKEUNKKIEYVHFN-DTORHVGOSA-N
XLogP0.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 104963199) is (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1(CO)CC1.
What is the InChIKey of (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JKEUNKKIEYVHFN-DTORHVGOSA-N. The full InChI is InChI=1S/C12H15NO3/c14-7-12(5-6-12)13-10(15)8-3-1-2-4-9(8)11(13)16/h1-2,8-9,14H,3-7H2/t8-,9+.
What are the key properties of (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 104963199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).