propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

C18H19NO4 — CID 139259926

IUPACpropan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCC(C)OC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C18H19NO4/c1-11(2)23-18(22)14-9-8-13-15(14)17(21)19(16(13)20)10-12-6-4-3-5-7-12/h3-7,9,11,13,15H,8,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyRJXDURIRDUVMHX-ZFWWWQNUSA-N
MW313.35 g/mol
LogP2.07
Rot. Bonds4

About propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (PubChem CID 139259926) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
PubChem CID139259926
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namepropan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCC(C)OC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C18H19NO4/c1-11(2)23-18(22)14-9-8-13-15(14)17(21)19(16(13)20)10-12-6-4-3-5-7-12/h3-7,9,11,13,15H,8,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyRJXDURIRDUVMHX-ZFWWWQNUSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259917
propan-2-yl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259930
ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260057
ethyl 2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 51359082
(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
CID 139260063
ethyl 2-[(3S)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 54756621
(3S)-3-[(3R)-3-acetyl-2-oxooxolan-3-yl]-1-benzylpyrrolidine-2,5-dione
CID 16079175
3-(3-Acetyl-2-oxotetrahydrofuran-3-yl)-1-benzylpyrrolidine-2,5-dione
CID 73234911
Ethyl 1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-oxocyclopentanecarboxylate
CID 77141899
Ethyl 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-2-methyl-3-oxobutanoate
CID 101401508
(5S)-1-benzyl-5-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]pyrrolidin-2-one
CID 139120527
ethyl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259913

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The IUPAC name of propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (CID 139259926) is propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.
What is the SMILES notation for propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The canonical SMILES for propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is CC(C)OC(=O)C1=CC[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The InChIKey is RJXDURIRDUVMHX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(2)23-18(22)14-9-8-13-15(14)17(21)19(16(13)20)10-12-6-4-3-5-7-12/h3-7,9,11,13,15H,8,10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3aS,6aS)-2-benzyl-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is sourced from PubChem (CID 139259926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).