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

C17H26F2N2O6 — CID 140556056

IUPACpropan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)OC(=O)[C@H](CCN1C(=O)CCC(F)(F)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26F2N2O6/c1-10(2)26-13(23)11(20-15(25)27-16(3,4)5)7-9-21-12(22)6-8-17(18,19)14(21)24/h10-11H,6-9H2,1-5H3,(H,20,25)/t11-/m0/s1
InChIKeyUMAAFMBAZOFPOY-NSHDSACASA-N
MW392.40 g/mol
LogP2.01
Rot. Bonds6

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

propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140556056) has the molecular formula C17H26F2N2O6 and a molecular weight of 392.40 g/mol. Its IUPAC name is propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID140556056
Molecular FormulaC17H26F2N2O6
Molecular Weight392.40 g/mol
Exact Mass392.18
IUPAC Namepropan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)OC(=O)[C@H](CCN1C(=O)CCC(F)(F)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26F2N2O6/c1-10(2)26-13(23)11(20-15(25)27-16(3,4)5)7-9-21-12(22)6-8-17(18,19)14(21)24/h10-11H,6-9H2,1-5H3,(H,20,25)/t11-/m0/s1
InChIKeyUMAAFMBAZOFPOY-NSHDSACASA-N
XLogP2.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.01
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 propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140556056) is propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)OC(=O)[C@H](CCN1C(=O)CCC(F)(F)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is UMAAFMBAZOFPOY-NSHDSACASA-N. The full InChI is InChI=1S/C17H26F2N2O6/c1-10(2)26-13(23)11(20-15(25)27-16(3,4)5)7-9-21-12(22)6-8-17(18,19)14(21)24/h10-11H,6-9H2,1-5H3,(H,20,25)/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 392.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140556056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).