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

C13H23N3O4 — CID 25338249

IUPAC1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCCNC(=O)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C13H23N3O4/c1-2-14-13(18)15-9-8-7-19-12(20-8)10(11(9)17)16-5-3-4-6-16/h8-12,17H,2-7H2,1H3,(H2,14,15,18)/t8-,9-,10-,11+,12-/m1/s1
InChIKeyWTFOAAIGGKFCHH-PZWNZHSQSA-N
MW285.34 g/mol
LogP-0.75
Rot. Bonds3

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

1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 25338249) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-ethyl-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-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID25338249
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCCNC(=O)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C13H23N3O4/c1-2-14-13(18)15-9-8-7-19-12(20-8)10(11(9)17)16-5-3-4-6-16/h8-12,17H,2-7H2,1H3,(H2,14,15,18)/t8-,9-,10-,11+,12-/m1/s1
InChIKeyWTFOAAIGGKFCHH-PZWNZHSQSA-N
XLogP-0.75
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-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-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 25338249) is 1-ethyl-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-ethyl-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-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is CCNC(=O)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-ethyl-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 WTFOAAIGGKFCHH-PZWNZHSQSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-2-14-13(18)15-9-8-7-19-12(20-8)10(11(9)17)16-5-3-4-6-16/h8-12,17H,2-7H2,1H3,(H2,14,15,18)/t8-,9-,10-,11+,12-/m1/s1.
What are the key properties of 1-ethyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-ethyl-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 285.34 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-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 25338249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).