benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate

C15H13N3O5 — CID 54304369

IUPACbenzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate
SMILES[N-]=[N+]=CC(=O)C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H13N3O5/c16-17-8-12(19)14(21)11-6-7-13(20)18(11)15(22)23-9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2/t11-/m0/s1
InChIKeySGLWGTXEWNTEIH-NSHDSACASA-N
MW315.28 g/mol
LogP0.75
Rot. Bonds5

About benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate

benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 54304369) has the molecular formula C15H13N3O5 and a molecular weight of 315.28 g/mol. Its IUPAC name is benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID54304369
Molecular FormulaC15H13N3O5
Molecular Weight315.28 g/mol
Exact Mass315.09
IUPAC Namebenzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate
SMILES[N-]=[N+]=CC(=O)C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H13N3O5/c16-17-8-12(19)14(21)11-6-7-13(20)18(11)15(22)23-9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2/t11-/m0/s1
InChIKeySGLWGTXEWNTEIH-NSHDSACASA-N
XLogP0.75
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
dicyclohexylazanium;(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 121230078
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 66739288
benzyl 3-diazo-2-oxopropanoate
CID 75236887
benzyl (5R)-2-oxo-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126005827
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
CID 160811787

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate (CID 54304369) is benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate is [N-]=[N+]=CC(=O)C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is SGLWGTXEWNTEIH-NSHDSACASA-N. The full InChI is InChI=1S/C15H13N3O5/c16-17-8-12(19)14(21)11-6-7-13(20)18(11)15(22)23-9-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate?
benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 315.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 54304369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).