ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate

C18H24FNO3 — CID 139782004

IUPACethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
SMILESCCOC(=O)[C@@H](CCF)[C@@H]1CCN([C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C18H24FNO3/c1-3-23-18(22)16(9-11-19)15-10-12-20(17(15)21)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyDYKCGKDCDRJBGX-KBMXLJTQSA-N
MW321.39 g/mol
LogP3.13
Rot. Bonds7

About ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate

ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate (PubChem CID 139782004) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
PubChem CID139782004
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Nameethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate
SMILESCCOC(=O)[C@@H](CCF)[C@@H]1CCN([C@H](C)c2ccccc2)C1=O
InChIInChI=1S/C18H24FNO3/c1-3-23-18(22)16(9-11-19)15-10-12-20(17(15)21)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyDYKCGKDCDRJBGX-KBMXLJTQSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-5-(pentyloxy)pyrrolidin-2-one
CID 3077962
1-Benzyl-5-(octyloxy)pyrrolidin-2-one
CID 3077965
2-Pyrrolidinone, 1-((3-fluorophenyl)methyl)-5-(octyloxy)-, (+-)-
CID 3077972
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-5-(octyloxy)-, (+-)-
CID 3077973
2-Pyrrolidinone, 5-(nonyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077975
tert-butyl 2-[(3R,5Z,8S,12R)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201641
N-benzyl-2-[(3R,5Z,13R)-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201779
tert-butyl 2-[(3S,5Z,8R,12R)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201607
tert-butyl 2-[(3S,5Z,8R,12S)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201642
tert-butyl 2-[(3R,5Z,8S,12S)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201747
tert-butyl 2-[(3R,5Z,8R,12S)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201757
2-[(3S,5Z,13S)-2,10-bis(oxidanylidene)-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ethanamide
CID 44201785

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
The IUPAC name of ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate (CID 139782004) is ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate.
What is the SMILES notation for ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
The canonical SMILES for ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate is CCOC(=O)[C@@H](CCF)[C@@H]1CCN([C@H](C)c2ccccc2)C1=O.
What is the InChIKey of ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
The InChIKey is DYKCGKDCDRJBGX-KBMXLJTQSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-3-23-18(22)16(9-11-19)15-10-12-20(17(15)21)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15+,16+/m1/s1.
What are the key properties of ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate?
ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate has a molecular weight of 321.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-fluoro-2-[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 139782004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).