(3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H18FNO3 — CID 98450539

IUPAC(3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C16H18FNO3/c17-11-5-3-4-10(8-11)14(19)9-18-15(20)12-6-1-2-7-13(12)16(18)21/h3-5,8,12-14,19H,1-2,6-7,9H2/t12-,13+,14-/m1/s1
InChIKeyGEPPIZZCPVKTID-HZSPNIEDSA-N
MW291.32 g/mol
LogP2.03
Rot. Bonds3

About (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98450539) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98450539
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C16H18FNO3/c17-11-5-3-4-10(8-11)14(19)9-18-15(20)12-6-1-2-7-13(12)16(18)21/h3-5,8,12-14,19H,1-2,6-7,9H2/t12-,13+,14-/m1/s1
InChIKeyGEPPIZZCPVKTID-HZSPNIEDSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98450539) is (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H](O)c1cccc(F)c1.
What is the InChIKey of (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GEPPIZZCPVKTID-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-11-5-3-4-10(8-11)14(19)9-18-15(20)12-6-1-2-7-13(12)16(18)21/h3-5,8,12-14,19H,1-2,6-7,9H2/t12-,13+,14-/m1/s1.
What are the key properties of (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 291.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98450539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).