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

C14H22F2N2O5 — CID 66969473

IUPAC4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC(F)(F)CN(CCCC(=O)O)C1=O
InChIInChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9-7-14(15,16)8-18(11(9)21)6-4-5-10(19)20/h9H,4-8H2,1-3H3,(H,17,22)(H,19,20)/t9-/m0/s1
InChIKeyVUTFFROUCQRXJY-VIFPVBQESA-N
MW336.34 g/mol
LogP1.61
Rot. Bonds5

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

4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid (PubChem CID 66969473) has the molecular formula C14H22F2N2O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid
PubChem CID66969473
Molecular FormulaC14H22F2N2O5
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC(F)(F)CN(CCCC(=O)O)C1=O
InChIInChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9-7-14(15,16)8-18(11(9)21)6-4-5-10(19)20/h9H,4-8H2,1-3H3,(H,17,22)(H,19,20)/t9-/m0/s1
InChIKeyVUTFFROUCQRXJY-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 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid (CID 66969473) is 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid is CC(C)(C)OC(=O)N[C@H]1CC(F)(F)CN(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid?
The InChIKey is VUTFFROUCQRXJY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9-7-14(15,16)8-18(11(9)21)6-4-5-10(19)20/h9H,4-8H2,1-3H3,(H,17,22)(H,19,20)/t9-/m0/s1.
What are the key properties of 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid?
4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]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 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid is sourced from PubChem (CID 66969473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).