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

C14H18FNO3 — CID 99634256

IUPAC(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(C[C@H](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-STQMWFEESA-N
MW267.30 g/mol
LogP1.23
Rot. Bonds4

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

(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 99634256) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID99634256
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(C[C@H](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-STQMWFEESA-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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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
1-[(3R)-3-(3-fluorophenyl)-3-hydroxypropanoyl]piperidine-4-carboxylic acid
CID 124703729
1-[(2R)-2-[(2S)-1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315418
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
(2S)-1-[3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119365695
(2R)-1-[(3S)-3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688312
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385869
[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 129380793

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 99634256) is (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(C[C@H](O)c1cccc(F)c1)N1CCC[C@H]1CO.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KZTWTUGYEUPTAN-STQMWFEESA-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 (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
(3S)-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 (3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99634256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).