ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid

C14H19NO3 — CID 144811360

IUPACethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
SMILESCC.O=C(O)C(=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H13NO3.C2H6/c14-11(12(15)16)9-3-5-10(6-4-9)13-7-1-2-8-13;1-2/h3-6H,1-2,7-8H2,(H,15,16);1-2H3
InChIKeyVHMUAXAUMJWBPS-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.58
Rot. Bonds3

About ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid

ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid (PubChem CID 144811360) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Nameethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
PubChem CID144811360
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
SMILESCC.O=C(O)C(=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C12H13NO3.C2H6/c14-11(12(15)16)9-3-5-10(6-4-9)13-7-1-2-8-13;1-2/h3-6H,1-2,7-8H2,(H,15,16);1-2H3
InChIKeyVHMUAXAUMJWBPS-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 3681785
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
2-[4-(3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetic acid
CID 117409635
1-[4-[1-(4-pyrrolidin-1-ylphenyl)prop-1-enyl]phenyl]pyrrolidine
CID 14343976
amino 4-pyrrolidin-1-ylbenzoate
CID 23055620
ethane;methanol;1-phenylpiperidine
CID 177175072
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
4-pyrrolidin-1-ylbenzohydrazide;hydrochloride
CID 163230065

Frequently Asked Questions

What is the IUPAC name of ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid?
The IUPAC name of ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid (CID 144811360) is ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid.
What is the SMILES notation for ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid?
The canonical SMILES for ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid is CC.O=C(O)C(=O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid?
The InChIKey is VHMUAXAUMJWBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C2H6/c14-11(12(15)16)9-3-5-10(6-4-9)13-7-1-2-8-13;1-2/h3-6H,1-2,7-8H2,(H,15,16);1-2H3.
What are the key properties of ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid?
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid is sourced from PubChem (CID 144811360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).