2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate

C16H23NO5S — CID 163846032

IUPAC2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(c1ccccc1)N1CC(CCOS(C)(=O)=O)[C@H](CO)C1=O
InChIInChI=1S/C16H23NO5S/c1-12(13-6-4-3-5-7-13)17-10-14(15(11-18)16(17)19)8-9-22-23(2,20)21/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14?,15-/m0/s1
InChIKeyOQGAKRXOKRNXRX-ZALBZXLWSA-N
MW341.43 g/mol
LogP1.18
Rot. Bonds7

About 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 163846032) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID163846032
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(c1ccccc1)N1CC(CCOS(C)(=O)=O)[C@H](CO)C1=O
InChIInChI=1S/C16H23NO5S/c1-12(13-6-4-3-5-7-13)17-10-14(15(11-18)16(17)19)8-9-22-23(2,20)21/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14?,15-/m0/s1
InChIKeyOQGAKRXOKRNXRX-ZALBZXLWSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one
CID 143715115
2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate
CID 19888378
tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 87420592
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
4-(hydroxymethyl)-1-[(1R)-1-phenylethyl]imidazolidin-2-one
CID 66713277
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 11088469
3-hydroxy-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-2-one
CID 58335409
2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile
CID 163394278
(4R)-3-(ethylperoxymethyl)-4-[1-(hydroxymethyl)cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 88588041
(3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 154429024
5-(1-phenylethyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-4-one
CID 143715156
methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 69172643

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 163846032) is 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate is CC(c1ccccc1)N1CC(CCOS(C)(=O)=O)[C@H](CO)C1=O.
What is the InChIKey of 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is OQGAKRXOKRNXRX-ZALBZXLWSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12(13-6-4-3-5-7-13)17-10-14(15(11-18)16(17)19)8-9-22-23(2,20)21/h3-7,12,14-15,18H,8-11H2,1-2H3/t12?,14?,15-/m0/s1.
What are the key properties of 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 341.43 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 163846032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).