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

C14H20F2N2O6 — CID 68508141

IUPAC(3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1C(=O)CCC(F)(F)C1=O
InChIInChI=1S/C14H20F2N2O6/c1-13(2,3)24-12(23)17-8(6-10(20)21)7-18-9(19)4-5-14(15,16)11(18)22/h8H,4-7H2,1-3H3,(H,17,23)(H,20,21)/t8-/m0/s1
InChIKeySOFMBILNXXSKSR-QMMMGPOBSA-N
MW350.32 g/mol
LogP1.14
Rot. Bonds5

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

(3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 68508141) has the molecular formula C14H20F2N2O6 and a molecular weight of 350.32 g/mol. Its IUPAC name is (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID68508141
Molecular FormulaC14H20F2N2O6
Molecular Weight350.32 g/mol
Exact Mass350.13
IUPAC Name(3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1C(=O)CCC(F)(F)C1=O
InChIInChI=1S/C14H20F2N2O6/c1-13(2,3)24-12(23)17-8(6-10(20)21)7-18-9(19)4-5-14(15,16)11(18)22/h8H,4-7H2,1-3H3,(H,17,23)(H,20,21)/t8-/m0/s1
InChIKeySOFMBILNXXSKSR-QMMMGPOBSA-N
XLogP1.14
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 68508141) is (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1C(=O)CCC(F)(F)C1=O.
What is the InChIKey of (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is SOFMBILNXXSKSR-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H20F2N2O6/c1-13(2,3)24-12(23)17-8(6-10(20)21)7-18-9(19)4-5-14(15,16)11(18)22/h8H,4-7H2,1-3H3,(H,17,23)(H,20,21)/t8-/m0/s1.
What are the key properties of (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 350.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 68508141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).