3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one

C17H25NO3 — CID 110026114

IUPAC3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one
SMILESCC(O)CC1CCCN1C(=O)CC(C)(O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(19)11-15-9-6-10-18(15)16(20)12-17(2,21)14-7-4-3-5-8-14/h3-5,7-8,13,15,19,21H,6,9-12H2,1-2H3
InChIKeyFLWSZWDSWRFZLB-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.05
Rot. Bonds5

About 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one

3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one (PubChem CID 110026114) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one
PubChem CID110026114
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one
SMILESCC(O)CC1CCCN1C(=O)CC(C)(O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-13(19)11-15-9-6-10-18(15)16(20)12-17(2,21)14-7-4-3-5-8-14/h3-5,7-8,13,15,19,21H,6,9-12H2,1-2H3
InChIKeyFLWSZWDSWRFZLB-UHFFFAOYSA-N
XLogP2.05
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 2-(2-hydroxypropyl)pyrrolidine-1-carboxylate
CID 79546809
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 79546453
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 61408914
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
CID 114338665
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
N-benzyl-2-(2-hydroxypropyl)pyrrolidine-1-carboxamide
CID 103837231
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
2-(2-hydroxypropyl)-N-phenylpiperidine-1-carboxamide
CID 79539071
(1-hydroxynaphthalen-2-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 111696077
ethyl (2S)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 56933985
1-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 3615185

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one (CID 110026114) is 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one is CC(O)CC1CCCN1C(=O)CC(C)(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one?
The InChIKey is FLWSZWDSWRFZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(19)11-15-9-6-10-18(15)16(20)12-17(2,21)14-7-4-3-5-8-14/h3-5,7-8,13,15,19,21H,6,9-12H2,1-2H3.
What are the key properties of 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one?
3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 110026114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).