1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea

C19H25FN2O6 — CID 68938570

IUPAC1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C19H25FN2O6/c1-18(2)24-9-12(26-18)14-13(15-16(25-14)28-19(3,4)27-15)22-17(23)21-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,23)/t12-,13-,14-,15-,16-/m1/s1
InChIKeyIBAQQIMSSQFWHS-OXGONZEZSA-N
MW396.42 g/mol
LogP2.34
Rot. Bonds3

About 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea

1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea (PubChem CID 68938570) has the molecular formula C19H25FN2O6 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea
PubChem CID68938570
Molecular FormulaC19H25FN2O6
Molecular Weight396.42 g/mol
Exact Mass396.17
IUPAC Name1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C19H25FN2O6/c1-18(2)24-9-12(26-18)14-13(15-16(25-14)28-19(3,4)27-15)22-17(23)21-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,23)/t12-,13-,14-,15-,16-/m1/s1
InChIKeyIBAQQIMSSQFWHS-OXGONZEZSA-N
XLogP2.34
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea (CID 68938570) is 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=O)Nc3ccc(F)cc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea?
The InChIKey is IBAQQIMSSQFWHS-OXGONZEZSA-N. The full InChI is InChI=1S/C19H25FN2O6/c1-18(2)24-9-12(26-18)14-13(15-16(25-14)28-19(3,4)27-15)22-17(23)21-11-7-5-10(20)6-8-11/h5-8,12-16H,9H2,1-4H3,(H2,21,22,23)/t12-,13-,14-,15-,16-/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea?
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea has a molecular weight of 396.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 68938570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).