benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate

C13H15NO4 — CID 54234603

IUPACbenzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c15-8-11-6-12(16)7-14(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12,16H,6-7,9H2/t11-,12-/m0/s1
InChIKeyQLQUBEPRAIASQY-RYUDHWBXSA-N
MW249.27 g/mol
LogP0.96
Rot. Bonds3

About benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 54234603) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID54234603
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebenzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c15-8-11-6-12(16)7-14(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12,16H,6-7,9H2/t11-,12-/m0/s1
InChIKeyQLQUBEPRAIASQY-RYUDHWBXSA-N
XLogP0.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate (CID 54234603) is benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate is O=C[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is QLQUBEPRAIASQY-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H15NO4/c15-8-11-6-12(16)7-14(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,8,11-12,16H,6-7,9H2/t11-,12-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 54234603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).