1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea

C15H23FN2O6 — CID 121487117

IUPAC1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H]([C@@H](F)OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H23FN2O6/c1-8(7-19)6-18(14(20)17-4)13-11-9(23-15(2,3)24-11)10(22-13)12(16)21-5/h6-7,9-13H,1-5H3,(H,17,20)/b8-6-/t9-,10+,11-,12+,13-/m1/s1
InChIKeyIVLLJPCETGWLBJ-BKOSKZPISA-N
MW346.36 g/mol
LogP0.92
Rot. Bonds5

About 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea

1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea (PubChem CID 121487117) has the molecular formula C15H23FN2O6 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
PubChem CID121487117
Molecular FormulaC15H23FN2O6
Molecular Weight346.36 g/mol
Exact Mass346.15
IUPAC Name1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H]([C@@H](F)OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H23FN2O6/c1-8(7-19)6-18(14(20)17-4)13-11-9(23-15(2,3)24-11)10(22-13)12(16)21-5/h6-7,9-13H,1-5H3,(H,17,20)/b8-6-/t9-,10+,11-,12+,13-/m1/s1
InChIKeyIVLLJPCETGWLBJ-BKOSKZPISA-N
XLogP0.92
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
The IUPAC name of 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea (CID 121487117) is 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea is CNC(=O)N(/C=C(/C)C=O)[C@@H]1O[C@H]([C@@H](F)OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
The InChIKey is IVLLJPCETGWLBJ-BKOSKZPISA-N. The full InChI is InChI=1S/C15H23FN2O6/c1-8(7-19)6-18(14(20)17-4)13-11-9(23-15(2,3)24-11)10(22-13)12(16)21-5/h6-7,9-13H,1-5H3,(H,17,20)/b8-6-/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea?
1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea has a molecular weight of 346.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aS)-6-[(R)-fluoro(methoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-methyl-1-[(Z)-2-methyl-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 121487117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).