methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate

C18H21NO4 — CID 25227904

IUPACmethyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate
SMILESCCC[C@@]1(C(=O)OC)c2ccccc2C[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C18H21NO4/c1-4-9-18(17(22)23-3)13-8-6-5-7-11(13)10-12-14(18)16(21)19(2)15(12)20/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14+,18-/m1/s1
InChIKeyLGBQFBRYXVKMIK-UVBSCNOISA-N
MW315.37 g/mol
LogP1.68
Rot. Bonds3

About methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate

methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate (PubChem CID 25227904) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate
PubChem CID25227904
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate
SMILESCCC[C@@]1(C(=O)OC)c2ccccc2C[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C18H21NO4/c1-4-9-18(17(22)23-3)13-8-6-5-7-11(13)10-12-14(18)16(21)19(2)15(12)20/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14+,18-/m1/s1
InChIKeyLGBQFBRYXVKMIK-UVBSCNOISA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate?
The IUPAC name of methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate (CID 25227904) is methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate is CCC[C@@]1(C(=O)OC)c2ccccc2C[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate?
The InChIKey is LGBQFBRYXVKMIK-UVBSCNOISA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-9-18(17(22)23-3)13-8-6-5-7-11(13)10-12-14(18)16(21)19(2)15(12)20/h5-8,12,14H,4,9-10H2,1-3H3/t12-,14+,18-/m1/s1.
What are the key properties of methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate?
methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aR)-2-methyl-1,3-dioxo-4-propyl-9,9a-dihydro-3aH-benzo[f]isoindole-4-carboxylate is sourced from PubChem (CID 25227904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).