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

C14H20F2N2O6 — CID 68508147

IUPAC4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(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)
InChIKeySOFMBILNXXSKSR-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.14
Rot. Bonds5

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

4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 68508147) has the molecular formula C14H20F2N2O6 and a molecular weight of 350.32 g/mol. Its IUPAC name is 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID68508147
Molecular FormulaC14H20F2N2O6
Molecular Weight350.32 g/mol
Exact Mass350.13
IUPAC Name4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(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)
InChIKeySOFMBILNXXSKSR-UHFFFAOYSA-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'}

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

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Related Compounds

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
CID 66553308
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162402427
4-(5,5-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 56941103
tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66553307
Tert-butyl 4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66611898
4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid
CID 66969473
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66969851
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 66969854
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoate
CID 66969867
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
CID 66969869
(S)-3-t-butoxycarbonylamino-4-(3,3-difluoro-2,6-dioxo-piperidin-1-yl)-butyric acid
CID 68508141

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 68508147) is 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)CN1C(=O)CCC(F)(F)C1=O.
What is the InChIKey of 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is SOFMBILNXXSKSR-UHFFFAOYSA-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).
What are the key properties of 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
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 4-(3,3-difluoro-2,6-dioxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 68508147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).