(2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate

C14H10F5NO4 — CID 11537611

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H10F5NO4/c1-4-5-23-13(22)20-14(2,3)12(21)24-11-9(18)7(16)6(15)8(17)10(11)19/h1H,5H2,2-3H3,(H,20,22)
InChIKeyCYJGENKIIQNSFL-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.43
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate

(2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate (PubChem CID 11537611) has the molecular formula C14H10F5NO4 and a molecular weight of 351.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate
PubChem CID11537611
Molecular FormulaC14H10F5NO4
Molecular Weight351.23 g/mol
Exact Mass351.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H10F5NO4/c1-4-5-23-13(22)20-14(2,3)12(21)24-11-9(18)7(16)6(15)8(17)10(11)19/h1H,5H2,2-3H3,(H,20,22)
InChIKeyCYJGENKIIQNSFL-UHFFFAOYSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate (CID 11537611) is (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate is C#CCOC(=O)NC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The InChIKey is CYJGENKIIQNSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NO4/c1-4-5-23-13(22)20-14(2,3)12(21)24-11-9(18)7(16)6(15)8(17)10(11)19/h1H,5H2,2-3H3,(H,20,22).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate?
(2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate has a molecular weight of 351.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate is sourced from PubChem (CID 11537611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).