(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C18H30F2N2O5 — CID 66969851

IUPAC(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(F)(F)CCC1=O)C(C)(C)C
InChIInChI=1S/C18H30F2N2O5/c1-16(2,3)14(22-10-18(19,20)8-7-12(22)23)11(9-13(24)25)21-15(26)27-17(4,5)6/h11,14H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,14?/m0/s1
InChIKeyLCOPVFOLSORXAJ-ZSOXZCCMSA-N
MW392.44 g/mol
LogP3.03
Rot. Bonds5

About (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 66969851) has the molecular formula C18H30F2N2O5 and a molecular weight of 392.44 g/mol. Its IUPAC name is (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID66969851
Molecular FormulaC18H30F2N2O5
Molecular Weight392.44 g/mol
Exact Mass392.21
IUPAC Name(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(F)(F)CCC1=O)C(C)(C)C
InChIInChI=1S/C18H30F2N2O5/c1-16(2,3)14(22-10-18(19,20)8-7-12(22)23)11(9-13(24)25)21-15(26)27-17(4,5)6/h11,14H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,14?/m0/s1
InChIKeyLCOPVFOLSORXAJ-ZSOXZCCMSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 66969851) is (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(F)(F)CCC1=O)C(C)(C)C.
What is the InChIKey of (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is LCOPVFOLSORXAJ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H30F2N2O5/c1-16(2,3)14(22-10-18(19,20)8-7-12(22)23)11(9-13(24)25)21-15(26)27-17(4,5)6/h11,14H,7-10H2,1-6H3,(H,21,26)(H,24,25)/t11-,14?/m0/s1.
What are the key properties of (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 392.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 66969851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).