methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate

C13H16N2O3 — CID 112617224

IUPACmethyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate
SMILESCOC(=O)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)12(16)14-10-4-6-11(7-5-10)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyFZLVXJYIUWBQEF-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate

methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate (PubChem CID 112617224) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate
PubChem CID112617224
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate
SMILESCOC(=O)C(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)12(16)14-10-4-6-11(7-5-10)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyFZLVXJYIUWBQEF-UHFFFAOYSA-N
XLogP1.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47224104
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
methyl N-[4-(4-piperidin-1-ylanilino)phenyl]carbamate
CID 112988794
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
N-propyl-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47226004
N',N'-diethyl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108986203
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
N'-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987415
2,2-dimethyl-N-(4-methylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108967489
N-butyl-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108505148
N'-butan-2-yl-N-(4-piperidin-1-ylphenyl)oxamide
CID 108505469
N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
CID 108991070

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate?
The IUPAC name of methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate (CID 112617224) is methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate.
What is the SMILES notation for methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate?
The canonical SMILES for methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate is COC(=O)C(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate?
The InChIKey is FZLVXJYIUWBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)12(16)14-10-4-6-11(7-5-10)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16).
What are the key properties of methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate?
methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate has a molecular weight of 248.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate is sourced from PubChem (CID 112617224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).