methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate

C13H14N2O4 — CID 51062060

IUPACmethyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate
SMILESCOC(=O)c1ccc(N2CC(=O)C(C#N)C2)cc1.O
InChIInChI=1S/C13H12N2O3.H2O/c1-18-13(17)9-2-4-11(5-3-9)15-7-10(6-14)12(16)8-15;/h2-5,10H,7-8H2,1H3;1H2
InChIKeyRGUDDTAODQGCRQ-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.18
Rot. Bonds2

About methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate

methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate (PubChem CID 51062060) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate
PubChem CID51062060
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate
SMILESCOC(=O)c1ccc(N2CC(=O)C(C#N)C2)cc1.O
InChIInChI=1S/C13H12N2O3.H2O/c1-18-13(17)9-2-4-11(5-3-9)15-7-10(6-14)12(16)8-15;/h2-5,10H,7-8H2,1H3;1H2
InChIKeyRGUDDTAODQGCRQ-UHFFFAOYSA-N
XLogP0.18
TPSA101.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate
CID 162742083
methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate
CID 117010510
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
CID 117022475
methyl 4-(3-fluoropiperazin-1-yl)benzoate
CID 174491118
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
CID 117013948
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
CID 117008733
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate?
The IUPAC name of methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate (CID 51062060) is methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate.
What is the SMILES notation for methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate?
The canonical SMILES for methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate is COC(=O)c1ccc(N2CC(=O)C(C#N)C2)cc1.O.
What is the InChIKey of methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate?
The InChIKey is RGUDDTAODQGCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.H2O/c1-18-13(17)9-2-4-11(5-3-9)15-7-10(6-14)12(16)8-15;/h2-5,10H,7-8H2,1H3;1H2.
What are the key properties of methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate?
methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate has a molecular weight of 262.26 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate is sourced from PubChem (CID 51062060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).