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

C17H23N3O5 — CID 25314925

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1[C@H](O)[C@@H](N2CCOCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C17H23N3O5/c21-15-13(19-17(22)18-11-4-2-1-3-5-11)12-10-24-16(25-12)14(15)20-6-8-23-9-7-20/h1-5,12-16,21H,6-10H2,(H2,18,19,22)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyBIZJGGGSOWBYGA-DGXTUMSLSA-N
MW349.39 g/mol
LogP-0.01
Rot. Bonds3

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

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (PubChem CID 25314925) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
PubChem CID25314925
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1[C@H](O)[C@@H](N2CCOCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C17H23N3O5/c21-15-13(19-17(22)18-11-4-2-1-3-5-11)12-10-24-16(25-12)14(15)20-6-8-23-9-7-20/h1-5,12-16,21H,6-10H2,(H2,18,19,22)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyBIZJGGGSOWBYGA-DGXTUMSLSA-N
XLogP-0.01
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea (CID 25314925) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@H]1[C@H](O)[C@@H](N2CCOCC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
The InChIKey is BIZJGGGSOWBYGA-DGXTUMSLSA-N. The full InChI is InChI=1S/C17H23N3O5/c21-15-13(19-17(22)18-11-4-2-1-3-5-11)12-10-24-16(25-12)14(15)20-6-8-23-9-7-20/h1-5,12-16,21H,6-10H2,(H2,18,19,22)/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea has a molecular weight of 349.39 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea is sourced from PubChem (CID 25314925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).