[(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate

C29H31N4O3+ — CID 88875763

IUPAC[(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate
SMILESC[N+]1(Cc2noc(-c3ccccc3)n2)CC[C@@H](OC(=O)C(CNc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H31N4O3/c1-33(21-27-31-28(36-32-27)23-13-7-3-8-14-23)18-17-25(20-33)35-29(34)26(22-11-5-2-6-12-22)19-30-24-15-9-4-10-16-24/h2-16,25-26,30H,17-21H2,1H3/q+1/t25-,26?,33?/m1/s1
InChIKeyLDYAPAUSWQEXPW-YGKSQIIXSA-N
MW483.59 g/mol
LogP4.89
Rot. Bonds9

About [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate

[(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate (PubChem CID 88875763) has the molecular formula C29H31N4O3+ and a molecular weight of 483.59 g/mol. Its IUPAC name is [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate
PubChem CID88875763
Molecular FormulaC29H31N4O3+
Molecular Weight483.59 g/mol
Exact Mass483.24
IUPAC Name[(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate
SMILESC[N+]1(Cc2noc(-c3ccccc3)n2)CC[C@@H](OC(=O)C(CNc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H31N4O3/c1-33(21-27-31-28(36-32-27)23-13-7-3-8-14-23)18-17-25(20-33)35-29(34)26(22-11-5-2-6-12-22)19-30-24-15-9-4-10-16-24/h2-16,25-26,30H,17-21H2,1H3/q+1/t25-,26?,33?/m1/s1
InChIKeyLDYAPAUSWQEXPW-YGKSQIIXSA-N
XLogP4.89
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
CID 91041192
[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 54766235
[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 123591117
(1-methyl-1-phenacylpyrrolidin-1-ium-3-yl) 2-anilino-2-phenylacetate
CID 75218268
[(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 54766694
[1-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828794
[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride
CID 86688881
3,3-dimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
CID 53098234
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
CID 56610032
2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetamide
CID 71279247
(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate
CID 10768844
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate?
The IUPAC name of [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate (CID 88875763) is [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate.
What is the SMILES notation for [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate?
The canonical SMILES for [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate is C[N+]1(Cc2noc(-c3ccccc3)n2)CC[C@@H](OC(=O)C(CNc2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate?
The InChIKey is LDYAPAUSWQEXPW-YGKSQIIXSA-N. The full InChI is InChI=1S/C29H31N4O3/c1-33(21-27-31-28(36-32-27)23-13-7-3-8-14-23)18-17-25(20-33)35-29(34)26(22-11-5-2-6-12-22)19-30-24-15-9-4-10-16-24/h2-16,25-26,30H,17-21H2,1H3/q+1/t25-,26?,33?/m1/s1.
What are the key properties of [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate?
[(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate has a molecular weight of 483.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-1-ium-3-yl] 3-anilino-2-phenylpropanoate is sourced from PubChem (CID 88875763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).