(2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid

C12H19F2NO4 — CID 90297937

IUPAC(2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESC=CCC(F)(F)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-5-6-12(13,14)7-19-10(18)15-8(9(16)17)11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,18)(H,16,17)/t8-/m1/s1
InChIKeyQFAVJIIBFLUIQR-MRVPVSSYSA-N
MW279.28 g/mol
LogP2.42
Rot. Bonds6

About (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 90297937) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid
PubChem CID90297937
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name(2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESC=CCC(F)(F)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19F2NO4/c1-5-6-12(13,14)7-19-10(18)15-8(9(16)17)11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,18)(H,16,17)/t8-/m1/s1
InChIKeyQFAVJIIBFLUIQR-MRVPVSSYSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid (CID 90297937) is (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid is C=CCC(F)(F)COC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is QFAVJIIBFLUIQR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-5-6-12(13,14)7-19-10(18)15-8(9(16)17)11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,15,18)(H,16,17)/t8-/m1/s1.
What are the key properties of (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-difluoropent-4-enoxycarbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90297937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).