4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one

C16H23NO3 — CID 142151687

IUPAC4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CC(COc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H23NO3/c1-13(19)7-8-17-10-14(9-15(17)11-18)12-20-16-5-3-2-4-6-16/h2-6,14-15,18H,7-12H2,1H3/t14?,15-/m0/s1
InChIKeyPLDCSHXLFVIPPH-LOACHALJSA-N
MW277.36 g/mol
LogP1.73
Rot. Bonds7

About 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one

4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one (PubChem CID 142151687) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one
PubChem CID142151687
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one
SMILESCC(=O)CCN1CC(COc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H23NO3/c1-13(19)7-8-17-10-14(9-15(17)11-18)12-20-16-5-3-2-4-6-16/h2-6,14-15,18H,7-12H2,1H3/t14?,15-/m0/s1
InChIKeyPLDCSHXLFVIPPH-LOACHALJSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-phenylaziridin-1-yl)butan-2-one
CID 561043
prop-1-en-2-yl 3-(phenoxymethyl)azetidine-1-carboxylate
CID 89305173
2-hydroxy-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 100667514
cyclopropylmethoxybenzene
CID 12712156
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119304918
2-chloro-N-[3-(phenoxymethyl)cyclobutyl]acetamide
CID 166431671
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119304917
1-(3-ethylsulfonylazetidin-1-yl)-2-phenoxyethanone
CID 121164260
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one (CID 142151687) is 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one is CC(=O)CCN1CC(COc2ccccc2)C[C@H]1CO.
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one?
The InChIKey is PLDCSHXLFVIPPH-LOACHALJSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(19)7-8-17-10-14(9-15(17)11-18)12-20-16-5-3-2-4-6-16/h2-6,14-15,18H,7-12H2,1H3/t14?,15-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one?
4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one has a molecular weight of 277.36 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)-4-(phenoxymethyl)pyrrolidin-1-yl]butan-2-one is sourced from PubChem (CID 142151687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).