5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C10H15F2NO4 — CID 90035082

IUPAC5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)NC(CC=C(F)F)C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-10(2,3)17-9(16)13-6(8(14)15)4-5-7(11)12/h5-6H,4H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyUAYJVEUGXJRJIH-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.13
Rot. Bonds4

About 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 90035082) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID90035082
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)NC(CC=C(F)F)C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-10(2,3)17-9(16)13-6(8(14)15)4-5-7(11)12/h5-6H,4H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyUAYJVEUGXJRJIH-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
2-(3-fluoropropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
CID 123827269
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 90035082) is 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is CC(C)(C)OC(=O)NC(CC=C(F)F)C(=O)O.
What is the InChIKey of 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is UAYJVEUGXJRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4/c1-10(2,3)17-9(16)13-6(8(14)15)4-5-7(11)12/h5-6H,4H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 251.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 90035082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).