(2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid

C13H22FNO5 — CID 155469996

IUPAC(2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid
SMILESC[C@@H]([C@@H]1COC(C)(C)C(C)(C)O1)[C@H](NC(=O)F)C(=O)O
InChIInChI=1S/C13H22FNO5/c1-7(9(10(16)17)15-11(14)18)8-6-19-12(2,3)13(4,5)20-8/h7-9H,6H2,1-5H3,(H,15,18)(H,16,17)/t7-,8-,9-/m0/s1
InChIKeySPJFOMDQBWRGAV-CIUDSAMLSA-N
MW291.32 g/mol
LogP1.73
Rot. Bonds4

About (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid

(2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid (PubChem CID 155469996) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid
PubChem CID155469996
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Name(2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid
SMILESC[C@@H]([C@@H]1COC(C)(C)C(C)(C)O1)[C@H](NC(=O)F)C(=O)O
InChIInChI=1S/C13H22FNO5/c1-7(9(10(16)17)15-11(14)18)8-6-19-12(2,3)13(4,5)20-8/h7-9H,6H2,1-5H3,(H,15,18)(H,16,17)/t7-,8-,9-/m0/s1
InChIKeySPJFOMDQBWRGAV-CIUDSAMLSA-N
XLogP1.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid?
The IUPAC name of (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid (CID 155469996) is (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid.
What is the SMILES notation for (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid?
The canonical SMILES for (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid is C[C@@H]([C@@H]1COC(C)(C)C(C)(C)O1)[C@H](NC(=O)F)C(=O)O.
What is the InChIKey of (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid?
The InChIKey is SPJFOMDQBWRGAV-CIUDSAMLSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-7(9(10(16)17)15-11(14)18)8-6-19-12(2,3)13(4,5)20-8/h7-9H,6H2,1-5H3,(H,15,18)(H,16,17)/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid?
(2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid has a molecular weight of 291.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(carbonofluoridoylamino)-3-[(2R)-5,5,6,6-tetramethyl-1,4-dioxan-2-yl]butanoic acid is sourced from PubChem (CID 155469996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).