(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide

C18H19ClN2O3 — CID 7122106

IUPAC(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
SMILESC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C18H19ClN2O3/c1-11(16(22)20-10-12-5-3-2-4-6-12)21-17(23)14-8-7-13(19)9-15(14)18(21)24/h2-7,11,14-15H,8-10H2,1H3,(H,20,22)/t11-,14+,15-/m1/s1
InChIKeyDNAWEMWOSXVNKG-BYCMXARLSA-N
MW346.81 g/mol
LogP2.21
Rot. Bonds4

About (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide

(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide (PubChem CID 7122106) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
PubChem CID7122106
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
SMILESC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O
InChIInChI=1S/C18H19ClN2O3/c1-11(16(22)20-10-12-5-3-2-4-6-12)21-17(23)14-8-7-13(19)9-15(14)18(21)24/h2-7,11,14-15H,8-10H2,1H3,(H,20,22)/t11-,14+,15-/m1/s1
InChIKeyDNAWEMWOSXVNKG-BYCMXARLSA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
N-benzyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 118729030
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
N-benzyl-2-[3-(dimethylamino)-2,5-dioxopyrrolidin-1-yl]propanamide;hydrochloride
CID 164773853
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51968212
(2R)-N-benzyl-2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124717571
(2R)-N-benzyl-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124718458
(2S)-N-benzyl-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98278836
(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 7446574
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide?
The IUPAC name of (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide (CID 7122106) is (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide?
The canonical SMILES for (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide is C[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide?
The InChIKey is DNAWEMWOSXVNKG-BYCMXARLSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11(16(22)20-10-12-5-3-2-4-6-12)21-17(23)14-8-7-13(19)9-15(14)18(21)24/h2-7,11,14-15H,8-10H2,1H3,(H,20,22)/t11-,14+,15-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide?
(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide has a molecular weight of 346.81 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide is sourced from PubChem (CID 7122106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).