3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C14H18FNO3 — CID 91649878

IUPAC3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(O)c1cccc(F)c1)N1CCC[C@H]1CO
InChIInChI=1S/C14H18FNO3/c15-11-4-1-3-10(7-11)13(18)8-14(19)16-6-2-5-12(16)9-17/h1,3-4,7,12-13,17-18H,2,5-6,8-9H2/t12-,13?/m0/s1
InChIKeyKZTWTUGYEUPTAN-UEWDXFNNSA-N
MW267.30 g/mol
LogP1.23
Rot. Bonds4

About 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 91649878) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID91649878
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(O)c1cccc(F)c1)N1CCC[C@H]1CO
InChIInChI=1S/C14H18FNO3/c15-11-4-1-3-10(7-11)13(18)8-14(19)16-6-2-5-12(16)9-17/h1,3-4,7,12-13,17-18H,2,5-6,8-9H2/t12-,13?/m0/s1
InChIKeyKZTWTUGYEUPTAN-UEWDXFNNSA-N
XLogP1.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 91649878) is 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CC(O)c1cccc(F)c1)N1CCC[C@H]1CO.
What is the InChIKey of 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KZTWTUGYEUPTAN-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-11-4-1-3-10(7-11)13(18)8-14(19)16-6-2-5-12(16)9-17/h1,3-4,7,12-13,17-18H,2,5-6,8-9H2/t12-,13?/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 267.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91649878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).