1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

C17H22FN3O4 — CID 25338259

IUPAC1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C17H22FN3O4/c18-10-3-5-11(6-4-10)19-17(23)20-13-12-9-24-16(25-12)14(15(13)22)21-7-1-2-8-21/h3-6,12-16,22H,1-2,7-9H2,(H2,19,20,23)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyZKECHZQWNWBCTL-DGXTUMSLSA-N
MW351.38 g/mol
LogP0.90
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 25338259) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID25338259
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C17H22FN3O4/c18-10-3-5-11(6-4-10)19-17(23)20-13-12-9-24-16(25-12)14(15(13)22)21-7-1-2-8-21/h3-6,12-16,22H,1-2,7-9H2,(H2,19,20,23)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyZKECHZQWNWBCTL-DGXTUMSLSA-N
XLogP0.90
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea with MolForge

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Related Compounds

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25317485
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 28960312
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 45360554
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314288
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 25314512
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314733
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314933
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314942
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25317488
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25317493
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25338211

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 25338259) is 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is O=C(Nc1ccc(F)cc1)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is ZKECHZQWNWBCTL-DGXTUMSLSA-N. The full InChI is InChI=1S/C17H22FN3O4/c18-10-3-5-11(6-4-10)19-17(23)20-13-12-9-24-16(25-12)14(15(13)22)21-7-1-2-8-21/h3-6,12-16,22H,1-2,7-9H2,(H2,19,20,23)/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 351.38 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 25338259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).