2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid

C18H30F2N2O5 — CID 66969854

IUPAC2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN1CC(F)(F)CCC1=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H30F2N2O5/c1-16(2,3)13(14(24)25)11(21-15(26)27-17(4,5)6)9-22-10-18(19,20)8-7-12(22)23/h11,13H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,13?/m1/s1
InChIKeyMGYBMRAUQVDHOM-JTDNENJMSA-N
MW392.44 g/mol
LogP2.88
Rot. Bonds5

About 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid

2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid (PubChem CID 66969854) has the molecular formula C18H30F2N2O5 and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
PubChem CID66969854
Molecular FormulaC18H30F2N2O5
Molecular Weight392.44 g/mol
Exact Mass392.21
IUPAC Name2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN1CC(F)(F)CCC1=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H30F2N2O5/c1-16(2,3)13(14(24)25)11(21-15(26)27-17(4,5)6)9-22-10-18(19,20)8-7-12(22)23/h11,13H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,13?/m1/s1
InChIKeyMGYBMRAUQVDHOM-JTDNENJMSA-N
XLogP2.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carboxylic acid
CID 2018970
(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
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoate
CID 66969867
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 66969868
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
CID 66969869

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid (CID 66969854) is 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N[C@H](CN1CC(F)(F)CCC1=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
The InChIKey is MGYBMRAUQVDHOM-JTDNENJMSA-N. The full InChI is InChI=1S/C18H30F2N2O5/c1-16(2,3)13(14(24)25)11(21-15(26)27-17(4,5)6)9-22-10-18(19,20)8-7-12(22)23/h11,13H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,13?/m1/s1.
What are the key properties of 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid has a molecular weight of 392.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66969854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).