3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

C16H16N2O6 — CID 146314138

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC(C(=O)O)(N2C(=O)CCC2=O)C1
InChIInChI=1S/C16H16N2O6/c19-12-6-7-13(20)18(12)16(14(21)22)9-17(10-16)15(23)24-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,21,22)
InChIKeyMXZCJHCCMIQXNV-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.61
Rot. Bonds4

About 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (PubChem CID 146314138) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
PubChem CID146314138
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CC(C(=O)O)(N2C(=O)CCC2=O)C1
InChIInChI=1S/C16H16N2O6/c19-12-6-7-13(20)18(12)16(14(21)22)9-17(10-16)15(23)24-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,21,22)
InChIKeyMXZCJHCCMIQXNV-UHFFFAOYSA-N
XLogP0.61
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167730341
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 174934341

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (CID 146314138) is 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is O=C(OCc1ccccc1)N1CC(C(=O)O)(N2C(=O)CCC2=O)C1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The InChIKey is MXZCJHCCMIQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-12-6-7-13(20)18(12)16(14(21)22)9-17(10-16)15(23)24-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,21,22).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is sourced from PubChem (CID 146314138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).