(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide

C19H28N2O3 — CID 99774587

IUPAC(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide
SMILESCC(C)C[C@@H](C(=O)N(C)C1CCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H28N2O3/c1-12(2)11-16(19(24)20(3)13-7-6-8-13)21-17(22)14-9-4-5-10-15(14)18(21)23/h4-5,12-16H,6-11H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyDCHVTYQXSQBDMP-XHSDSOJGSA-N
MW332.44 g/mol
LogP2.36
Rot. Bonds5

About (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide (PubChem CID 99774587) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide
PubChem CID99774587
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide
SMILESCC(C)C[C@@H](C(=O)N(C)C1CCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H28N2O3/c1-12(2)11-16(19(24)20(3)13-7-6-8-13)21-17(22)14-9-4-5-10-15(14)18(21)23/h4-5,12-16H,6-11H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyDCHVTYQXSQBDMP-XHSDSOJGSA-N
XLogP2.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide (CID 99774587) is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide is CC(C)C[C@@H](C(=O)N(C)C1CCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide?
The InChIKey is DCHVTYQXSQBDMP-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12(2)11-16(19(24)20(3)13-7-6-8-13)21-17(22)14-9-4-5-10-15(14)18(21)23/h4-5,12-16H,6-11H2,1-3H3/t14-,15+,16-/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide?
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide has a molecular weight of 332.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide is sourced from PubChem (CID 99774587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).