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

C16H18ClNO3 — CID 94385491

IUPAC(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-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)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO3/c17-13-8-4-3-7-12(13)14(19)9-18-15(20)10-5-1-2-6-11(10)16(18)21/h3-4,7-8,10-11,14,19H,1-2,5-6,9H2/t10-,11+,14-/m1/s1
InChIKeyAMCRAFBLIQEHEA-UHIISALHSA-N
MW307.78 g/mol
LogP2.55
Rot. Bonds3

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

(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 94385491) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID94385491
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-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)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO3/c17-13-8-4-3-7-12(13)14(19)9-18-15(20)10-5-1-2-6-11(10)16(18)21/h3-4,7-8,10-11,14,19H,1-2,5-6,9H2/t10-,11+,14-/m1/s1
InChIKeyAMCRAFBLIQEHEA-UHIISALHSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124739699
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-1-methylimidazolidine-2,4-dione
CID 95156461
2-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 94385512
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 8916242
1-(2-chlorophenyl)-2-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 111488895
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CID 100836996
(R)-(2-chlorophenyl)-cyclopentylmethanol
CID 93462160
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 110911100
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
1-(2-chlorophenyl)-2-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanol
CID 111512129
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropanamide
CID 106172344

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 94385491) is (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-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)c1ccccc1Cl.
What is the InChIKey of (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is AMCRAFBLIQEHEA-UHIISALHSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-13-8-4-3-7-12(13)14(19)9-18-15(20)10-5-1-2-6-11(10)16(18)21/h3-4,7-8,10-11,14,19H,1-2,5-6,9H2/t10-,11+,14-/m1/s1.
What are the key properties of (3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 307.78 g/mol, XLogP of 2.55, 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-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 94385491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).