butyl 2-(3-phenylpyrrolidin-1-yl)acetate

C16H23NO2 — CID 51128738

IUPACbutyl 2-(3-phenylpyrrolidin-1-yl)acetate
SMILESCCCCOC(=O)CN1CCC(c2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-2-3-11-19-16(18)13-17-10-9-15(12-17)14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3
InChIKeyJVMHNAZDYYDVGV-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.82
Rot. Bonds6

About butyl 2-(3-phenylpyrrolidin-1-yl)acetate

butyl 2-(3-phenylpyrrolidin-1-yl)acetate (PubChem CID 51128738) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is butyl 2-(3-phenylpyrrolidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-phenylpyrrolidin-1-yl)acetate
PubChem CID51128738
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namebutyl 2-(3-phenylpyrrolidin-1-yl)acetate
SMILESCCCCOC(=O)CN1CCC(c2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-2-3-11-19-16(18)13-17-10-9-15(12-17)14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3
InChIKeyJVMHNAZDYYDVGV-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
N-pentyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetamide
CID 95317674
butyl 2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 84572142
butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
CID 140563419
N-cyclopropyl-N-ethyl-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95338399
N-(3-methoxypropyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95147881
butyl 2-(3-methylpiperidin-1-yl)acetate
CID 60683573
butyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)acetate
CID 55159559
N-[(2R)-3-methylbutan-2-yl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95280817
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
N-(4-decoxyphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 3108313
butyl 2-(3-ethyl-4-oxopiperidin-1-yl)acetate
CID 114508947

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-phenylpyrrolidin-1-yl)acetate?
The IUPAC name of butyl 2-(3-phenylpyrrolidin-1-yl)acetate (CID 51128738) is butyl 2-(3-phenylpyrrolidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(3-phenylpyrrolidin-1-yl)acetate?
The canonical SMILES for butyl 2-(3-phenylpyrrolidin-1-yl)acetate is CCCCOC(=O)CN1CCC(c2ccccc2)C1.
What is the InChIKey of butyl 2-(3-phenylpyrrolidin-1-yl)acetate?
The InChIKey is JVMHNAZDYYDVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-3-11-19-16(18)13-17-10-9-15(12-17)14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3.
What are the key properties of butyl 2-(3-phenylpyrrolidin-1-yl)acetate?
butyl 2-(3-phenylpyrrolidin-1-yl)acetate has a molecular weight of 261.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-phenylpyrrolidin-1-yl)acetate is sourced from PubChem (CID 51128738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).