1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one

C17H25NO3 — CID 110023554

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)N1CCC(C(C)O)C1)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO3/c1-4-16(13-5-7-15(21-3)8-6-13)17(20)18-10-9-14(11-18)12(2)19/h5-8,12,14,16,19H,4,9-11H2,1-3H3
InChIKeyPEHBVIRVLMTNMH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one (PubChem CID 110023554) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one
PubChem CID110023554
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)N1CCC(C(C)O)C1)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO3/c1-4-16(13-5-7-15(21-3)8-6-13)17(20)18-10-9-14(11-18)12(2)19/h5-8,12,14,16,19H,4,9-11H2,1-3H3
InChIKeyPEHBVIRVLMTNMH-UHFFFAOYSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 115966191
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 115966356
2-(2-chloro-4-methoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023582
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 112626490
1-[2-(4-methoxyphenyl)butanoyl]piperidine-2-carboxylic acid
CID 120684614
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
2-(4-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 82383060
2-cyclopropyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 110023282
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)propan-1-one
CID 115965576
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113849
2-(4-methoxyphenyl)-1-[4-[2-oxo-2-(4-pentan-3-ylpiperazin-1-yl)ethyl]piperazin-1-yl]butan-1-one
CID 143404259
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one (CID 110023554) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one is CCC(C(=O)N1CCC(C(C)O)C1)c1ccc(OC)cc1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one?
The InChIKey is PEHBVIRVLMTNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-16(13-5-7-15(21-3)8-6-13)17(20)18-10-9-14(11-18)12(2)19/h5-8,12,14,16,19H,4,9-11H2,1-3H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 110023554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).