tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H30F2N2O5 — CID 66553307

IUPACtert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CN1CC(F)(F)CCC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30F2N2O5/c1-16(2,3)26-14(24)9-12(21-15(25)27-17(4,5)6)10-22-11-18(19,20)8-7-13(22)23/h12H,7-11H2,1-6H3,(H,21,25)/t12-/m0/s1
InChIKeyJOUAUJPNGHBOFZ-LBPRGKRZSA-N
MW392.44 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 66553307) has the molecular formula C18H30F2N2O5 and a molecular weight of 392.44 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID66553307
Molecular FormulaC18H30F2N2O5
Molecular Weight392.44 g/mol
Exact Mass392.21
IUPAC Nametert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CN1CC(F)(F)CCC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30F2N2O5/c1-16(2,3)26-14(24)9-12(21-15(25)27-17(4,5)6)10-22-11-18(19,20)8-7-13(22)23/h12H,7-11H2,1-6H3,(H,21,25)/t12-/m0/s1
InChIKeyJOUAUJPNGHBOFZ-LBPRGKRZSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 66553307) is tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@@H](CN1CC(F)(F)CCC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JOUAUJPNGHBOFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H30F2N2O5/c1-16(2,3)26-14(24)9-12(21-15(25)27-17(4,5)6)10-22-11-18(19,20)8-7-13(22)23/h12H,7-11H2,1-6H3,(H,21,25)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 392.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 66553307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).