benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H26F2N2O6 — CID 68516265

IUPACbenzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)CN1C(=O)CCC(F)(F)C1=O
InChIInChI=1S/C21H26F2N2O6/c1-20(2,3)31-19(29)24-15(11-17(27)30-13-14-7-5-4-6-8-14)12-25-16(26)9-10-21(22,23)18(25)28/h4-8,15H,9-13H2,1-3H3,(H,24,29)/t15-/m0/s1
InChIKeyKKWQPDXNXSRMTC-HNNXBMFYSA-N
MW440.44 g/mol
LogP2.80
Rot. Bonds7

About benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 68516265) has the molecular formula C21H26F2N2O6 and a molecular weight of 440.44 g/mol. Its IUPAC name is benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID68516265
Molecular FormulaC21H26F2N2O6
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC Namebenzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)CN1C(=O)CCC(F)(F)C1=O
InChIInChI=1S/C21H26F2N2O6/c1-20(2,3)31-19(29)24-15(11-17(27)30-13-14-7-5-4-6-8-14)12-25-16(26)9-10-21(22,23)18(25)28/h4-8,15H,9-13H2,1-3H3,(H,24,29)/t15-/m0/s1
InChIKeyKKWQPDXNXSRMTC-HNNXBMFYSA-N
XLogP2.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 68516265) is benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)CN1C(=O)CCC(F)(F)C1=O.
What is the InChIKey of benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KKWQPDXNXSRMTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F2N2O6/c1-20(2,3)31-19(29)24-15(11-17(27)30-13-14-7-5-4-6-8-14)12-25-16(26)9-10-21(22,23)18(25)28/h4-8,15H,9-13H2,1-3H3,(H,24,29)/t15-/m0/s1.
What are the key properties of benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 440.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 68516265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).