benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate

C16H19NO4 — CID 88581482

IUPACbenzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate
SMILESO=CCCC1CCN(C(=O)OCc2ccccc2)C1C=O
InChIInChI=1S/C16H19NO4/c18-10-4-7-14-8-9-17(15(14)11-19)16(20)21-12-13-5-2-1-3-6-13/h1-3,5-6,10-11,14-15H,4,7-9,12H2
InChIKeyUANNJZANDXWTJG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.19
Rot. Bonds6

About benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate

benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 88581482) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID88581482
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebenzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate
SMILESO=CCCC1CCN(C(=O)OCc2ccccc2)C1C=O
InChIInChI=1S/C16H19NO4/c18-10-4-7-14-8-9-17(15(14)11-19)16(20)21-12-13-5-2-1-3-6-13/h1-3,5-6,10-11,14-15H,4,7-9,12H2
InChIKeyUANNJZANDXWTJG-UHFFFAOYSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate 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

benzyl (2R,3R)-3-hydroxy-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 15399715
benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2,6-dimethyl-1,3-oxazinane-3-carboxylate
CID 156517654
benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
CID 122226141
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504

Frequently Asked Questions

What is the IUPAC name of benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate (CID 88581482) is benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate is O=CCCC1CCN(C(=O)OCc2ccccc2)C1C=O.
What is the InChIKey of benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is UANNJZANDXWTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-10-4-7-14-8-9-17(15(14)11-19)16(20)21-12-13-5-2-1-3-6-13/h1-3,5-6,10-11,14-15H,4,7-9,12H2.
What are the key properties of benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate?
benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 88581482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).