methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate

C19H26N2O3 — CID 42863641

IUPACmethyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate
SMILESCOC(=O)CC(=O)N1CC(CN2CCCC2)C(c2ccccc2)C1
InChIInChI=1S/C19H26N2O3/c1-24-19(23)11-18(22)21-13-16(12-20-9-5-6-10-20)17(14-21)15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3
InChIKeyCOWJUHYTEZPADP-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate

methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate (PubChem CID 42863641) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate
PubChem CID42863641
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate
SMILESCOC(=O)CC(=O)N1CC(CN2CCCC2)C(c2ccccc2)C1
InChIInChI=1S/C19H26N2O3/c1-24-19(23)11-18(22)21-13-16(12-20-9-5-6-10-20)17(14-21)15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3
InChIKeyCOWJUHYTEZPADP-UHFFFAOYSA-N
XLogP1.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 92991594
(2-chlorophenyl)-[(3R,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 92991583
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
2-(4-methoxyphenyl)-1-[3-(4-methylphenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062679
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
1-[3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 42863671
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
2-cyclopentyl-1-[(3S,4R)-3-(4-fluorophenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 92991702
2-cyclopentyl-1-[3-(4-fluorophenyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 46062674
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate (CID 42863641) is methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate is COC(=O)CC(=O)N1CC(CN2CCCC2)C(c2ccccc2)C1.
What is the InChIKey of methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate?
The InChIKey is COWJUHYTEZPADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-24-19(23)11-18(22)21-13-16(12-20-9-5-6-10-20)17(14-21)15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3.
What are the key properties of methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate?
methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate has a molecular weight of 330.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[3-phenyl-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 42863641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).