methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate

C17H22NO4+ — CID 57163498

IUPACmethyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)CCC(=O)c2ccccc2)CCC[C@H]1C
InChIInChI=1S/C17H22NO4/c1-13-7-6-12-18(13,17(21)22-2)16(20)11-10-15(19)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3/q+1/t13-,18?/m1/s1
InChIKeyHRNXBKMCAGXJOM-YJJYDOSJSA-N
MW304.37 g/mol
LogP2.94
Rot. Bonds4

About methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate

methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 57163498) has the molecular formula C17H22NO4+ and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID57163498
Molecular FormulaC17H22NO4+
Molecular Weight304.37 g/mol
Exact Mass304.15
IUPAC Namemethyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)CCC(=O)c2ccccc2)CCC[C@H]1C
InChIInChI=1S/C17H22NO4/c1-13-7-6-12-18(13,17(21)22-2)16(20)11-10-15(19)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3/q+1/t13-,18?/m1/s1
InChIKeyHRNXBKMCAGXJOM-YJJYDOSJSA-N
XLogP2.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methyl-1-(4-oxo-4-pyridin-3-ylbutanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995579
(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69062645
(2R)-1-[4-(furan-2-yl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57267776
(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57051574
(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 91805895
3-methoxy-1-phenylpropan-1-one
CID 10942788
(2R)-2-methyl-1-[3-[4-(5-phenylpentoxy)phenyl]propanoyl]pyrrolidin-1-ium-1-carboxamide
CID 91807346
1-[4-(methoxymethyl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121091399
(2R)-2-methyl-1-(5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69061791
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate (CID 57163498) is methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate is COC(=O)[N+]1(C(=O)CCC(=O)c2ccccc2)CCC[C@H]1C.
What is the InChIKey of methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is HRNXBKMCAGXJOM-YJJYDOSJSA-N. The full InChI is InChI=1S/C17H22NO4/c1-13-7-6-12-18(13,17(21)22-2)16(20)11-10-15(19)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3/q+1/t13-,18?/m1/s1.
What are the key properties of methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate?
methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57163498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).