(1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate

C16H23NO2 — CID 21149698

IUPAC(1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC)C1C
InChIInChI=1S/C16H23NO2/c1-4-15(18)19-16(14-9-7-6-8-10-14)11-12-17(5-2)13(16)3/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyKGSIZJJFTPHZGH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.95
Rot. Bonds4

About (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate

(1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate (PubChem CID 21149698) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate.

Molecular Properties

Compound Name(1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
PubChem CID21149698
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC)C1C
InChIInChI=1S/C16H23NO2/c1-4-15(18)19-16(14-9-7-6-8-10-14)11-12-17(5-2)13(16)3/h6-10,13H,4-5,11-12H2,1-3H3
InChIKeyKGSIZJJFTPHZGH-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-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The IUPAC name of (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate (CID 21149698) is (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate.
What is the SMILES notation for (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The canonical SMILES for (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate is CCC(=O)OC1(c2ccccc2)CCN(CC)C1C.
What is the InChIKey of (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
The InChIKey is KGSIZJJFTPHZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-9-7-6-8-10-14)11-12-17(5-2)13(16)3/h6-10,13H,4-5,11-12H2,1-3H3.
What are the key properties of (1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate?
(1-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate 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-ethyl-2-methyl-3-phenylpyrrolidin-3-yl) propanoate is sourced from PubChem (CID 21149698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).