1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea

C17H22N2O4 — CID 125161745

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@@H]1COC2(CCCCC2)C1
InChIInChI=1S/C17H22N2O4/c20-16(18-12-4-5-14-15(8-12)22-11-21-14)19-13-9-17(23-10-13)6-2-1-3-7-17/h4-5,8,13H,1-3,6-7,9-11H2,(H2,18,19,20)/t13-/m0/s1
InChIKeyHRYZHMCNIKSOJY-ZDUSSCGKSA-N
MW318.37 g/mol
LogP3.03
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea (PubChem CID 125161745) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
PubChem CID125161745
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)N[C@@H]1COC2(CCCCC2)C1
InChIInChI=1S/C17H22N2O4/c20-16(18-12-4-5-14-15(8-12)22-11-21-14)19-13-9-17(23-10-13)6-2-1-3-7-17/h4-5,8,13H,1-3,6-7,9-11H2,(H2,18,19,20)/t13-/m0/s1
InChIKeyHRYZHMCNIKSOJY-ZDUSSCGKSA-N
XLogP3.03
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
CID 72940176
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97437963
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97437962
1-(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
CID 126435100
1-[(3R)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
CID 97437562
1-(1,3-benzodioxol-5-yl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876996
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
N-(1,3-benzodioxol-5-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240483
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97438150
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073385

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea (CID 125161745) is 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea is O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1COC2(CCCCC2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
The InChIKey is HRYZHMCNIKSOJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-16(18-12-4-5-14-15(8-12)22-11-21-14)19-13-9-17(23-10-13)6-2-1-3-7-17/h4-5,8,13H,1-3,6-7,9-11H2,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea has a molecular weight of 318.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea is sourced from PubChem (CID 125161745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).