3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea

C17H27N3O3 — CID 131648359

IUPAC3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCOC2(CCN(Cc3ccco3)CC2)C1
InChIInChI=1S/C17H27N3O3/c1-19(2)16(21)18-14-5-11-23-17(12-14)6-8-20(9-7-17)13-15-4-3-10-22-15/h3-4,10,14H,5-9,11-13H2,1-2H3,(H,18,21)
InChIKeyFQFGJBVLOPJMAB-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.06
Rot. Bonds3

About 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea

3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea (PubChem CID 131648359) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
PubChem CID131648359
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCOC2(CCN(Cc3ccco3)CC2)C1
InChIInChI=1S/C17H27N3O3/c1-19(2)16(21)18-14-5-11-23-17(12-14)6-8-20(9-7-17)13-15-4-3-10-22-15/h3-4,10,14H,5-9,11-13H2,1-2H3,(H,18,21)
InChIKeyFQFGJBVLOPJMAB-UHFFFAOYSA-N
XLogP2.06
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea (CID 131648359) is 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CCOC2(CCN(Cc3ccco3)CC2)C1.
What is the InChIKey of 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
The InChIKey is FQFGJBVLOPJMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-19(2)16(21)18-14-5-11-23-17(12-14)6-8-20(9-7-17)13-15-4-3-10-22-15/h3-4,10,14H,5-9,11-13H2,1-2H3,(H,18,21).
What are the key properties of 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea?
3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea has a molecular weight of 321.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 131648359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).