(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

C14H14F5NO4 — CID 151402954

IUPAC(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO4/c1-5(12(21)22)20(13(23)24-14(2,3)4)11-9(18)7(16)6(15)8(17)10(11)19/h5H,1-4H3,(H,21,22)/t5-/m1/s1
InChIKeyOWWYPTVIHJNBPQ-RXMQYKEDSA-N
MW355.26 g/mol
LogP3.60
Rot. Bonds3

About (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid

(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (PubChem CID 151402954) has the molecular formula C14H14F5NO4 and a molecular weight of 355.26 g/mol. Its IUPAC name is (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
PubChem CID151402954
Molecular FormulaC14H14F5NO4
Molecular Weight355.26 g/mol
Exact Mass355.08
IUPAC Name(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H14F5NO4/c1-5(12(21)22)20(13(23)24-14(2,3)4)11-9(18)7(16)6(15)8(17)10(11)19/h5H,1-4H3,(H,21,22)/t5-/m1/s1
InChIKeyOWWYPTVIHJNBPQ-RXMQYKEDSA-N
XLogP3.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 140655247
2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 24820151
tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
CID 172558948
2-[cyclopenten-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 57367842
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
(2S)-2-[[(2S)-3-methylbutan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 90464738
(2S)-2-[[(1R)-2,2-dimethylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 70831421
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-propan-2-ylphenyl)anilino]propanoic acid
CID 141179478
2-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxopentyl)amino]propanoic acid
CID 22008880
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
tert-butyl N-hydroxy-N-(3-oxopentan-2-yl)carbamate
CID 87963797

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The IUPAC name of (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid (CID 151402954) is (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid.
What is the SMILES notation for (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The canonical SMILES for (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
The InChIKey is OWWYPTVIHJNBPQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C14H14F5NO4/c1-5(12(21)22)20(13(23)24-14(2,3)4)11-9(18)7(16)6(15)8(17)10(11)19/h5H,1-4H3,(H,21,22)/t5-/m1/s1.
What are the key properties of (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid?
(2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid has a molecular weight of 355.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,3,4,5,6-pentafluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid is sourced from PubChem (CID 151402954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).