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

C14H22F2N2O5 — CID 175023863

IUPAC[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate
SMILESCCCC(=O)OC1[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1(F)F
InChIInChI=1S/C14H22F2N2O5/c1-5-6-8(19)22-10-9(11(20)17-7-14(10,15)16)18-12(21)23-13(2,3)4/h9-10H,5-7H2,1-4H3,(H,17,20)(H,18,21)/t9-,10?/m0/s1
InChIKeyUDKGEVOZQARJEH-RGURZIINSA-N
MW336.34 g/mol
LogP1.36
Rot. Bonds4

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

[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate (PubChem CID 175023863) has the molecular formula C14H22F2N2O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate.

Molecular Properties

Compound Name[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate
PubChem CID175023863
Molecular FormulaC14H22F2N2O5
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate
SMILESCCCC(=O)OC1[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1(F)F
InChIInChI=1S/C14H22F2N2O5/c1-5-6-8(19)22-10-9(11(20)17-7-14(10,15)16)18-12(21)23-13(2,3)4/h9-10H,5-7H2,1-4H3,(H,17,20)(H,18,21)/t9-,10?/m0/s1
InChIKeyUDKGEVOZQARJEH-RGURZIINSA-N
XLogP1.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate?
The IUPAC name of [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate (CID 175023863) is [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate.
What is the SMILES notation for [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate?
The canonical SMILES for [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate is CCCC(=O)OC1[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1(F)F.
What is the InChIKey of [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate?
The InChIKey is UDKGEVOZQARJEH-RGURZIINSA-N. The full InChI is InChI=1S/C14H22F2N2O5/c1-5-6-8(19)22-10-9(11(20)17-7-14(10,15)16)18-12(21)23-13(2,3)4/h9-10H,5-7H2,1-4H3,(H,17,20)(H,18,21)/t9-,10?/m0/s1.
What are the key properties of [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate?
[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate has a molecular weight of 336.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl] butanoate is sourced from PubChem (CID 175023863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).