bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate

C13H16F4N2O9 — CID 174628521

IUPACbis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate
SMILESO=C(N[C@@H](CC(=O)OCF)C(=O)OCF)N[C@@H](CC(=O)OCF)C(=O)OCF
InChIInChI=1S/C13H16F4N2O9/c14-3-25-9(20)1-7(11(22)27-5-16)18-13(24)19-8(12(23)28-6-17)2-10(21)26-4-15/h7-8H,1-6H2,(H2,18,19,24)/t7-,8-/m0/s1
InChIKeyKFPIBPKQUHOTFJ-YUMQZZPRSA-N
MW420.27 g/mol
LogP-0.32
Rot. Bonds12

About bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate

bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate (PubChem CID 174628521) has the molecular formula C13H16F4N2O9 and a molecular weight of 420.27 g/mol. Its IUPAC name is bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate.

Molecular Properties

Compound Namebis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate
PubChem CID174628521
Molecular FormulaC13H16F4N2O9
Molecular Weight420.27 g/mol
Exact Mass420.08
IUPAC Namebis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate
SMILESO=C(N[C@@H](CC(=O)OCF)C(=O)OCF)N[C@@H](CC(=O)OCF)C(=O)OCF
InChIInChI=1S/C13H16F4N2O9/c14-3-25-9(20)1-7(11(22)27-5-16)18-13(24)19-8(12(23)28-6-17)2-10(21)26-4-15/h7-8H,1-6H2,(H2,18,19,24)/t7-,8-/m0/s1
InChIKeyKFPIBPKQUHOTFJ-YUMQZZPRSA-N
XLogP-0.32
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate?
The IUPAC name of bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate (CID 174628521) is bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate.
What is the SMILES notation for bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate?
The canonical SMILES for bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate is O=C(N[C@@H](CC(=O)OCF)C(=O)OCF)N[C@@H](CC(=O)OCF)C(=O)OCF.
What is the InChIKey of bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate?
The InChIKey is KFPIBPKQUHOTFJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H16F4N2O9/c14-3-25-9(20)1-7(11(22)27-5-16)18-13(24)19-8(12(23)28-6-17)2-10(21)26-4-15/h7-8H,1-6H2,(H2,18,19,24)/t7-,8-/m0/s1.
What are the key properties of bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate?
bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate has a molecular weight of 420.27 g/mol, XLogP of -0.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(fluoromethyl) (2S)-2-[[(2S)-1,4-bis(fluoromethoxy)-1,4-dioxobutan-2-yl]carbamoylamino]butanedioate is sourced from PubChem (CID 174628521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).