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

C14H22F2N2O5 — CID 66553308

IUPAC(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9(6-11(20)21)7-18-8-14(15,16)5-4-10(18)19/h9H,4-8H2,1-3H3,(H,17,22)(H,20,21)/t9-/m0/s1
InChIKeyNYFSYIFADKELCR-VIFPVBQESA-N
MW336.34 g/mol
LogP1.61
Rot. Bonds5

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

(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 66553308) has the molecular formula C14H22F2N2O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID66553308
Molecular FormulaC14H22F2N2O5
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9(6-11(20)21)7-18-8-14(15,16)5-4-10(18)19/h9H,4-8H2,1-3H3,(H,17,22)(H,20,21)/t9-/m0/s1
InChIKeyNYFSYIFADKELCR-VIFPVBQESA-N
XLogP1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.61
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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 66553308) is (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(F)(F)CCC1=O.
What is the InChIKey of (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is NYFSYIFADKELCR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9(6-11(20)21)7-18-8-14(15,16)5-4-10(18)19/h9H,4-8H2,1-3H3,(H,17,22)(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.61, 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)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 66553308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).