1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

C11H15F3N2O6 — CID 121487263

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)[C@@H]1O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]1O
InChIInChI=1S/C11H15F3N2O6/c1-15-9(20)16(3-2-4-17)8-7(19)10(21,11(12,13)14)6(5-18)22-8/h2-4,6-8,18-19,21H,5H2,1H3,(H,15,20)/b3-2-/t6-,7+,8-,10-/m1/s1
InChIKeyMKIABCSEISVTHR-MLLDNMMESA-N
MW328.24 g/mol
LogP-1.29
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (PubChem CID 121487263) has the molecular formula C11H15F3N2O6 and a molecular weight of 328.24 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
PubChem CID121487263
Molecular FormulaC11H15F3N2O6
Molecular Weight328.24 g/mol
Exact Mass328.09
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)[C@@H]1O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]1O
InChIInChI=1S/C11H15F3N2O6/c1-15-9(20)16(3-2-4-17)8-7(19)10(21,11(12,13)14)6(5-18)22-8/h2-4,6-8,18-19,21H,5H2,1H3,(H,15,20)/b3-2-/t6-,7+,8-,10-/m1/s1
InChIKeyMKIABCSEISVTHR-MLLDNMMESA-N
XLogP-1.29
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (CID 121487263) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is CNC(=O)N(/C=C\C=O)[C@@H]1O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The InChIKey is MKIABCSEISVTHR-MLLDNMMESA-N. The full InChI is InChI=1S/C11H15F3N2O6/c1-15-9(20)16(3-2-4-17)8-7(19)10(21,11(12,13)14)6(5-18)22-8/h2-4,6-8,18-19,21H,5H2,1H3,(H,15,20)/b3-2-/t6-,7+,8-,10-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea has a molecular weight of 328.24 g/mol, XLogP of -1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 121487263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).