benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C15H16N2O4 — CID 141084489

IUPACbenzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=CC1CC2NCC(=O)C2N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16N2O4/c18-8-11-6-12-14(13(19)7-16-12)17(11)15(20)21-9-10-4-2-1-3-5-10/h1-5,8,11-12,14,16H,6-7,9H2
InChIKeyNKUJLVHWJBAQLR-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.51
Rot. Bonds3

About benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 141084489) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID141084489
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namebenzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=CC1CC2NCC(=O)C2N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H16N2O4/c18-8-11-6-12-14(13(19)7-16-12)17(11)15(20)21-9-10-4-2-1-3-5-10/h1-5,8,11-12,14,16H,6-7,9H2
InChIKeyNKUJLVHWJBAQLR-UHFFFAOYSA-N
XLogP0.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 154622429
1-O-benzyl 2-O-ethyl (2S,3S,5S)-3,5-diformylpyrrolidine-1,2-dicarboxylate
CID 16719532
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280

Frequently Asked Questions

What is the IUPAC name of benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 141084489) is benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is O=CC1CC2NCC(=O)C2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is NKUJLVHWJBAQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-8-11-6-12-14(13(19)7-16-12)17(11)15(20)21-9-10-4-2-1-3-5-10/h1-5,8,11-12,14,16H,6-7,9H2.
What are the key properties of benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-formyl-3-oxo-1,2,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 141084489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).