N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C13H21N3O3 — CID 120505467

IUPACN-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESC[C@@H](CN)NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H21N3O3/c1-8(6-14)15-11(17)7-16-12(18)9-4-2-3-5-10(9)13(16)19/h8-10H,2-7,14H2,1H3,(H,15,17)/t8-,9?,10?/m0/s1
InChIKeyCZWPWEQYQQGGNM-IDKOKCKLSA-N
MW267.33 g/mol
LogP-0.38
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 120505467) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID120505467
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESC[C@@H](CN)NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H21N3O3/c1-8(6-14)15-11(17)7-16-12(18)9-4-2-3-5-10(9)13(16)19/h8-10H,2-7,14H2,1H3,(H,15,17)/t8-,9?,10?/m0/s1
InChIKeyCZWPWEQYQQGGNM-IDKOKCKLSA-N
XLogP-0.38
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide 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

(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 119368157
N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55716886
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46828413
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 31735919
N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
CID 119408225
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7858778
N-[(2S)-1-aminopropan-2-yl]-2-cycloheptylacetamide
CID 120507495
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11918592
N-(1-cyclopropylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 22110465
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1-cyclopropylethyl]propanamide
CID 8855775

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 120505467) is N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is C[C@@H](CN)NC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is CZWPWEQYQQGGNM-IDKOKCKLSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(6-14)15-11(17)7-16-12(18)9-4-2-3-5-10(9)13(16)19/h8-10H,2-7,14H2,1H3,(H,15,17)/t8-,9?,10?/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 267.33 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 120505467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).