benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate

C30H27FN2O5 — CID 134833363

IUPACbenzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate
SMILESCN(C(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1)[C@@](F)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN2O5/c1-32(30(31,22-14-6-3-7-15-22)28(37)38-20-21-12-4-2-5-13-21)27(36)29(18-10-11-19-29)33-25(34)23-16-8-9-17-24(23)26(33)35/h2-9,12-17H,10-11,18-20H2,1H3/t30-/m1/s1
InChIKeyOYAPLQUCMUVCHC-SSEXGKCCSA-N
MW514.55 g/mol
LogP4.62
Rot. Bonds7

About benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate

benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate (PubChem CID 134833363) has the molecular formula C30H27FN2O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate
PubChem CID134833363
Molecular FormulaC30H27FN2O5
Molecular Weight514.55 g/mol
Exact Mass514.19
IUPAC Namebenzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate
SMILESCN(C(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1)[C@@](F)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN2O5/c1-32(30(31,22-14-6-3-7-15-22)28(37)38-20-21-12-4-2-5-13-21)27(36)29(18-10-11-19-29)33-25(34)23-16-8-9-17-24(23)26(33)35/h2-9,12-17H,10-11,18-20H2,1H3/t30-/m1/s1
InChIKeyOYAPLQUCMUVCHC-SSEXGKCCSA-N
XLogP4.62
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate?
The IUPAC name of benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate (CID 134833363) is benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate.
What is the SMILES notation for benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate?
The canonical SMILES for benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate is CN(C(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1)[C@@](F)(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate?
The InChIKey is OYAPLQUCMUVCHC-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27FN2O5/c1-32(30(31,22-14-6-3-7-15-22)28(37)38-20-21-12-4-2-5-13-21)27(36)29(18-10-11-19-29)33-25(34)23-16-8-9-17-24(23)26(33)35/h2-9,12-17H,10-11,18-20H2,1H3/t30-/m1/s1.
What are the key properties of benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate?
benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate has a molecular weight of 514.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[1-(1,3-dioxoisoindol-2-yl)cyclopentanecarbonyl]-methylamino]-2-fluoro-2-phenylacetate is sourced from PubChem (CID 134833363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).