(2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one

C14H19NO2 — CID 66833826

IUPAC(2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)N2CCCC2)cc1
InChIInChI=1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyQJWOQBGBEFNYKB-NSHDSACASA-N
MW233.31 g/mol
LogP2.36
Rot. Bonds4

About (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one

(2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 66833826) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
PubChem CID66833826
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)N2CCCC2)cc1
InChIInChI=1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyQJWOQBGBEFNYKB-NSHDSACASA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one (CID 66833826) is (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one is COc1ccc(C(=O)[C@H](C)N2CCCC2)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QJWOQBGBEFNYKB-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
(2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 66833826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).