methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C23H28N2O4 — CID 70045419

IUPACmethyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(N)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C23H28N2O4/c1-28-22(26)15-18-14-20(16-29-21-11-9-19(24)10-12-21)25(23(18)27)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,18,20H,5,8,13-16,24H2,1H3/t18-,20-/m0/s1
InChIKeyBACAIUOBTOGRNT-ICSRJNTNSA-N
MW396.49 g/mol
LogP3.06
Rot. Bonds9

About methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 70045419) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID70045419
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](COc2ccc(N)cc2)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C23H28N2O4/c1-28-22(26)15-18-14-20(16-29-21-11-9-19(24)10-12-21)25(23(18)27)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,18,20H,5,8,13-16,24H2,1H3/t18-,20-/m0/s1
InChIKeyBACAIUOBTOGRNT-ICSRJNTNSA-N
XLogP3.06
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 70043824
methyl 2-[(3S,5S)-5-[[4-[(4-carbamimidoylbenzoyl)amino]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863682
2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 22863519
2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57254366
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
CID 57225423
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863850
methyl 2-[5-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 23360762
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863849
methyl 2-[(3S,5S)-5-[[[3-(4-cyanophenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863977
methyl 4-[(3R,5S)-5-(methylsulfonyloxymethyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanoate
CID 57198466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 70045419) is methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H](COc2ccc(N)cc2)N(CCCc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is BACAIUOBTOGRNT-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-28-22(26)15-18-14-20(16-29-21-11-9-19(24)10-12-21)25(23(18)27)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,18,20H,5,8,13-16,24H2,1H3/t18-,20-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 70045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).