(1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate

C16H23NO2 — CID 21149696

IUPAC(1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate
SMILESCCCC(=O)OC1(c2ccccc2)CCN(C)C1C
InChIInChI=1S/C16H23NO2/c1-4-8-15(18)19-16(11-12-17(3)13(16)2)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3
InChIKeyAUMQUVNLMMEFEG-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.95
Rot. Bonds4

About (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate

(1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate (PubChem CID 21149696) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate.

Molecular Properties

Compound Name(1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate
PubChem CID21149696
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate
SMILESCCCC(=O)OC1(c2ccccc2)CCN(C)C1C
InChIInChI=1S/C16H23NO2/c1-4-8-15(18)19-16(11-12-17(3)13(16)2)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3
InChIKeyAUMQUVNLMMEFEG-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate?
The IUPAC name of (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate (CID 21149696) is (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate.
What is the SMILES notation for (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate?
The canonical SMILES for (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate is CCCC(=O)OC1(c2ccccc2)CCN(C)C1C.
What is the InChIKey of (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate?
The InChIKey is AUMQUVNLMMEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-8-15(18)19-16(11-12-17(3)13(16)2)14-9-6-5-7-10-14/h5-7,9-10,13H,4,8,11-12H2,1-3H3.
What are the key properties of (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate?
(1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate has a molecular weight of 261.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethyl-3-phenylpyrrolidin-3-yl) butanoate is sourced from PubChem (CID 21149696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).