1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea

C17H23N3O3 — CID 100856062

IUPAC1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C17H23N3O3/c21-17(19-13-6-8-20-7-2-1-3-14(13)20)18-10-12-4-5-15-16(9-12)23-11-22-15/h4-5,9,13-14H,1-3,6-8,10-11H2,(H2,18,19,21)/t13-,14+/m1/s1
InChIKeyCWVFVKJAXKYBAY-KGLIPLIRSA-N
MW317.39 g/mol
LogP1.84
Rot. Bonds3

About 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea

1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea (PubChem CID 100856062) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
PubChem CID100856062
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C17H23N3O3/c21-17(19-13-6-8-20-7-2-1-3-14(13)20)18-10-12-4-5-15-16(9-12)23-11-22-15/h4-5,9,13-14H,1-3,6-8,10-11H2,(H2,18,19,21)/t13-,14+/m1/s1
InChIKeyCWVFVKJAXKYBAY-KGLIPLIRSA-N
XLogP1.84
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
CID 100857771
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010
2-(1,3-benzodioxol-5-yl)-N-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]acetamide
CID 133266993
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
CID 58004790
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 127233403
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 53498052
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea?
The IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea (CID 100856062) is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea.
What is the SMILES notation for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea?
The canonical SMILES for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea is O=C(NCc1ccc2c(c1)OCO2)N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea?
The InChIKey is CWVFVKJAXKYBAY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-17(19-13-6-8-20-7-2-1-3-14(13)20)18-10-12-4-5-15-16(9-12)23-11-22-15/h4-5,9,13-14H,1-3,6-8,10-11H2,(H2,18,19,21)/t13-,14+/m1/s1.
What are the key properties of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea?
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea has a molecular weight of 317.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea is sourced from PubChem (CID 100856062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).