[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate

C22H21F3N4O11 — CID 167279180

IUPAC[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate
SMILESCC(O)[C@@H](N)C(=O)ONc1ccn([C@@H]2O[C@H](COC(=O)c3ccc(OC(F)(F)F)cc3)[C@H]3OC(=O)O[C@H]32)c(=O)n1
InChIInChI=1S/C22H21F3N4O11/c1-9(30)14(26)19(32)40-28-13-6-7-29(20(33)27-13)17-16-15(37-21(34)38-16)12(36-17)8-35-18(31)10-2-4-11(5-3-10)39-22(23,24)25/h2-7,9,12,14-17,30H,8,26H2,1H3,(H,27,28,33)/t9?,12-,14-,15-,16-,17-/m1/s1
InChIKeyXLTJATFOJPENIM-XRHGPOKXSA-N
MW574.42 g/mol
LogP0.38
Rot. Bonds9

About [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate

[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate (PubChem CID 167279180) has the molecular formula C22H21F3N4O11 and a molecular weight of 574.42 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate
PubChem CID167279180
Molecular FormulaC22H21F3N4O11
Molecular Weight574.42 g/mol
Exact Mass574.12
IUPAC Name[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate
SMILESCC(O)[C@@H](N)C(=O)ONc1ccn([C@@H]2O[C@H](COC(=O)c3ccc(OC(F)(F)F)cc3)[C@H]3OC(=O)O[C@H]32)c(=O)n1
InChIInChI=1S/C22H21F3N4O11/c1-9(30)14(26)19(32)40-28-13-6-7-29(20(33)27-13)17-16-15(37-21(34)38-16)12(36-17)8-35-18(31)10-2-4-11(5-3-10)39-22(23,24)25/h2-7,9,12,14-17,30H,8,26H2,1H3,(H,27,28,33)/t9?,12-,14-,15-,16-,17-/m1/s1
InChIKeyXLTJATFOJPENIM-XRHGPOKXSA-N
XLogP0.38
TPSA199.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279085
[[1-[(3aR,4R,6R,6aR)-2-oxo-6-(propan-2-yloxycarbonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2R,3R)-2-amino-3-hydroxybutanoate
CID 167279263
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methoxybenzoate
CID 167279270
[[1-[(1R,3R,3aR,11aR)-1-(hydroxymethyl)-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-3-yl]-2-oxopyrimidin-4-yl]amino] (3R)-2-amino-3-hydroxybutanoate
CID 166560402
[[1-[(1R,3R,3aR,11aR)-1-(hydroxymethyl)-5,10-dioxo-1,3,3a,11a-tetrahydrofuro[3,4-c][2,5]benzodioxocin-3-yl]-2-oxopyrimidin-4-yl]amino] (2R,3R)-2-amino-3-hydroxybutanoate
CID 166560289
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167279276
[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate
CID 171724826
[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate
CID 167279349
2-[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-phenylpropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 167279184
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
CID 167279104
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2S)-2-methylbutanoate
CID 166560371
[(4aR,5R,7R,7aR)-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl (2R)-2-methylbutanoate
CID 166560290

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate (CID 167279180) is [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate is CC(O)[C@@H](N)C(=O)ONc1ccn([C@@H]2O[C@H](COC(=O)c3ccc(OC(F)(F)F)cc3)[C@H]3OC(=O)O[C@H]32)c(=O)n1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate?
The InChIKey is XLTJATFOJPENIM-XRHGPOKXSA-N. The full InChI is InChI=1S/C22H21F3N4O11/c1-9(30)14(26)19(32)40-28-13-6-7-29(20(33)27-13)17-16-15(37-21(34)38-16)12(36-17)8-35-18(31)10-2-4-11(5-3-10)39-22(23,24)25/h2-7,9,12,14-17,30H,8,26H2,1H3,(H,27,28,33)/t9?,12-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate?
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate has a molecular weight of 574.42 g/mol, XLogP of 0.38, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-amino-3-hydroxybutanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 167279180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).