methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate

C26H33N2O5+ — CID 170269593

IUPACmethyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
SMILESCCC(C(=O)Nc1c(C)cccc1C(=O)OC)[N+]1(CC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C26H32N2O5/c1-4-22(25(30)27-24-19(2)11-10-14-21(24)26(31)32-3)28(15-8-9-16-28)17-23(29)33-18-20-12-6-5-7-13-20/h5-7,10-14,22H,4,8-9,15-18H2,1-3H3/p+1
InChIKeyUOGACEASSGIRQR-UHFFFAOYSA-O
MW453.56 g/mol
LogP3.85
Rot. Bonds9

About methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate

methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate (PubChem CID 170269593) has the molecular formula C26H33N2O5+ and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
PubChem CID170269593
Molecular FormulaC26H33N2O5+
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Namemethyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
SMILESCCC(C(=O)Nc1c(C)cccc1C(=O)OC)[N+]1(CC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C26H32N2O5/c1-4-22(25(30)27-24-19(2)11-10-14-21(24)26(31)32-3)28(15-8-9-16-28)17-23(29)33-18-20-12-6-5-7-13-20/h5-7,10-14,22H,4,8-9,15-18H2,1-3H3/p+1
InChIKeyUOGACEASSGIRQR-UHFFFAOYSA-O
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate 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

methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate
CID 160968120
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155100164
bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate
CID 155100257
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
N-(2,6-dimethylphenyl)-2-[1-(thiophen-3-ylmethyl)piperidin-1-ium-1-yl]butanamide
CID 155614984
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate?
The IUPAC name of methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate (CID 170269593) is methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate?
The canonical SMILES for methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate is CCC(C(=O)Nc1c(C)cccc1C(=O)OC)[N+]1(CC(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate?
The InChIKey is UOGACEASSGIRQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O5/c1-4-22(25(30)27-24-19(2)11-10-14-21(24)26(31)32-3)28(15-8-9-16-28)17-23(29)33-18-20-12-6-5-7-13-20/h5-7,10-14,22H,4,8-9,15-18H2,1-3H3/p+1.
What are the key properties of methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate?
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate has a molecular weight of 453.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate is sourced from PubChem (CID 170269593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).