5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile

C14H18N2O4 — CID 97338209

IUPAC5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNC[C@@H]2COC3(CCOCC3)O2)o1
InChIInChI=1S/C14H18N2O4/c15-7-11-1-2-12(19-11)8-16-9-13-10-18-14(20-13)3-5-17-6-4-14/h1-2,13,16H,3-6,8-10H2/t13-/m1/s1
InChIKeyIHEWMRJOZKDMAI-CYBMUJFWSA-N
MW278.31 g/mol
LogP1.16
Rot. Bonds4

About 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile

5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile (PubChem CID 97338209) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
PubChem CID97338209
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNC[C@@H]2COC3(CCOCC3)O2)o1
InChIInChI=1S/C14H18N2O4/c15-7-11-1-2-12(19-11)8-16-9-13-10-18-14(20-13)3-5-17-6-4-14/h1-2,13,16H,3-6,8-10H2/t13-/m1/s1
InChIKeyIHEWMRJOZKDMAI-CYBMUJFWSA-N
XLogP1.16
TPSA76.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile (CID 97338209) is 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile is N#Cc1ccc(CNC[C@@H]2COC3(CCOCC3)O2)o1.
What is the InChIKey of 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
The InChIKey is IHEWMRJOZKDMAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-7-11-1-2-12(19-11)8-16-9-13-10-18-14(20-13)3-5-17-6-4-14/h1-2,13,16H,3-6,8-10H2/t13-/m1/s1.
What are the key properties of 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 97338209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).