(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C21H28N2O3 — CID 87040065

IUPAC(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O3/c1-13(23-19(25)16-7-5-6-8-17(16)20(23)26)18(24)22-15-11-9-14(10-12-15)21(2,3)4/h9-13,16-17H,5-8H2,1-4H3,(H,22,24)/t13-,16?,17?/m0/s1
InChIKeyWDFOIMKBVNVJBY-IGEOTXOUSA-N
MW356.47 g/mol
LogP3.49
Rot. Bonds3

About (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 87040065) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID87040065
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O3/c1-13(23-19(25)16-7-5-6-8-17(16)20(23)26)18(24)22-15-11-9-14(10-12-15)21(2,3)4/h9-13,16-17H,5-8H2,1-4H3,(H,22,24)/t13-,16?,17?/m0/s1
InChIKeyWDFOIMKBVNVJBY-IGEOTXOUSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.49
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

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
N-(4-bromophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112783852
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932277
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 112764357
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 86932995
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572772
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572813
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 41293196
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
N-(5-chloro-2-fluorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112762151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 87040065) is (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is WDFOIMKBVNVJBY-IGEOTXOUSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13(23-19(25)16-7-5-6-8-17(16)20(23)26)18(24)22-15-11-9-14(10-12-15)21(2,3)4/h9-13,16-17H,5-8H2,1-4H3,(H,22,24)/t13-,16?,17?/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 356.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 87040065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).