[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate

C15H19NO3 — CID 67782221

IUPAC[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1cccc(CN2CCCC2)c1
InChIInChI=1S/C15H19NO3/c1-12(17)9-15(18)19-14-6-4-5-13(10-14)11-16-7-2-3-8-16/h4-6,10H,2-3,7-9,11H2,1H3
InChIKeyIBAXRNOFFCAOCT-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.17
Rot. Bonds5

About [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate

[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate (PubChem CID 67782221) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate.

Molecular Properties

Compound Name[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate
PubChem CID67782221
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1cccc(CN2CCCC2)c1
InChIInChI=1S/C15H19NO3/c1-12(17)9-15(18)19-14-6-4-5-13(10-14)11-16-7-2-3-8-16/h4-6,10H,2-3,7-9,11H2,1H3
InChIKeyIBAXRNOFFCAOCT-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(piperidin-1-ylmethyl)phenyl] N,N-diethylcarbamate
CID 10924256
N-[4-[3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]acetamide
CID 56716664
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120
[3-[3-(piperidin-1-ylmethyl)phenoxy]phenyl]methanol
CID 68777108
1-[[3-(4-methylphenoxy)phenyl]methyl]pyrrolidine
CID 90725774
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
N-[5-[3-(piperidin-1-ylmethyl)phenoxy]pentan-2-yloxy]acetamide
CID 20567118
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206

Frequently Asked Questions

What is the IUPAC name of [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate?
The IUPAC name of [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate (CID 67782221) is [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate.
What is the SMILES notation for [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate?
The canonical SMILES for [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate is CC(=O)CC(=O)Oc1cccc(CN2CCCC2)c1.
What is the InChIKey of [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate?
The InChIKey is IBAXRNOFFCAOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(17)9-15(18)19-14-6-4-5-13(10-14)11-16-7-2-3-8-16/h4-6,10H,2-3,7-9,11H2,1H3.
What are the key properties of [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate?
[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate has a molecular weight of 261.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate is sourced from PubChem (CID 67782221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).