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

C21H31N3O4 — CID 25314482

IUPAC1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C21H31N3O4/c1-2-22-21(26)23-17-16-13-27-20(28-16)18(19(17)25)24-10-8-15(9-11-24)12-14-6-4-3-5-7-14/h3-7,15-20,25H,2,8-13H2,1H3,(H2,22,23,26)/t16-,17-,18-,19+,20-/m1/s1
InChIKeyPBQZGGAIWPZOBK-LTFPLMDUSA-N
MW389.50 g/mol
LogP1.11
Rot. Bonds5

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

1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea (PubChem CID 25314482) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
PubChem CID25314482
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C21H31N3O4/c1-2-22-21(26)23-17-16-13-27-20(28-16)18(19(17)25)24-10-8-15(9-11-24)12-14-6-4-3-5-7-14/h3-7,15-20,25H,2,8-13H2,1H3,(H2,22,23,26)/t16-,17-,18-,19+,20-/m1/s1
InChIKeyPBQZGGAIWPZOBK-LTFPLMDUSA-N
XLogP1.11
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea (CID 25314482) is 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea is CCNC(=O)N[C@H]1[C@H](O)[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?
The InChIKey is PBQZGGAIWPZOBK-LTFPLMDUSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-22-21(26)23-17-16-13-27-20(28-16)18(19(17)25)24-10-8-15(9-11-24)12-14-6-4-3-5-7-14/h3-7,15-20,25H,2,8-13H2,1H3,(H2,22,23,26)/t16-,17-,18-,19+,20-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea?
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea has a molecular weight of 389.50 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea is sourced from PubChem (CID 25314482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).