[1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

C17H25NO4 — CID 3053118

IUPAC[1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC(O)CO)C1C
InChIInChI=1S/C17H25NO4/c1-3-16(21)22-17(14-7-5-4-6-8-14)9-10-18(13(17)2)11-15(20)12-19/h4-8,13,15,19-20H,3,9-12H2,1-2H3
InChIKeyPSFHWPACFHCLSV-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.28
Rot. Bonds6

About [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate

[1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (PubChem CID 3053118) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
PubChem CID3053118
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CC(O)CO)C1C
InChIInChI=1S/C17H25NO4/c1-3-16(21)22-17(14-7-5-4-6-8-14)9-10-18(13(17)2)11-15(20)12-19/h4-8,13,15,19-20H,3,9-12H2,1-2H3
InChIKeyPSFHWPACFHCLSV-UHFFFAOYSA-N
XLogP1.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The IUPAC name of [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate (CID 3053118) is [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate.
What is the SMILES notation for [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The canonical SMILES for [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CC(O)CO)C1C.
What is the InChIKey of [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
The InChIKey is PSFHWPACFHCLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-16(21)22-17(14-7-5-4-6-8-14)9-10-18(13(17)2)11-15(20)12-19/h4-8,13,15,19-20H,3,9-12H2,1-2H3.
What are the key properties of [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate?
[1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate has a molecular weight of 307.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroxypropyl)-2-methyl-3-phenylpyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3053118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).