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

C16H22N2O3 — CID 97338227

IUPAC5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
SMILESCC1CCC2(CC1)OC[C@H](CNCc1ccc(C#N)o1)O2
InChIInChI=1S/C16H22N2O3/c1-12-4-6-16(7-5-12)19-11-15(21-16)10-18-9-14-3-2-13(8-17)20-14/h2-3,12,15,18H,4-7,9-11H2,1H3/t12?,15-,16?/m0/s1
InChIKeySNCANYMFFSTKQX-NRAUKZCXSA-N
MW290.36 g/mol
LogP2.56
Rot. Bonds4

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

5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile (PubChem CID 97338227) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
PubChem CID97338227
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
SMILESCC1CCC2(CC1)OC[C@H](CNCc1ccc(C#N)o1)O2
InChIInChI=1S/C16H22N2O3/c1-12-4-6-16(7-5-12)19-11-15(21-16)10-18-9-14-3-2-13(8-17)20-14/h2-3,12,15,18H,4-7,9-11H2,1H3/t12?,15-,16?/m0/s1
InChIKeySNCANYMFFSTKQX-NRAUKZCXSA-N
XLogP2.56
TPSA67.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile with MolForge

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Related Compounds

5-[[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
CID 97338209
5-[[(2,2-dimethylcyclopropyl)methylamino]methyl]furan-2-carbonitrile
CID 103699447
5-[(cyclooctylmethylamino)methyl]furan-2-carbonitrile
CID 119138452
5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]furan-2-carbonitrile
CID 115653695
3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
CID 122032454
5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile
CID 99718901
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 126796561
5-[[(1-methylcyclobutyl)amino]methyl]furan-2-carbonitrile
CID 115765798
N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]pyrimidin-2-amine
CID 75446395
5-[[(3-methyloxetan-3-yl)methylamino]methyl]furan-2-carbonitrile
CID 115653866
5-[(2,2-dicyclopropylethylamino)methyl]furan-2-carbonitrile
CID 115656602
(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 55263052

Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile (CID 97338227) is 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile is CC1CCC2(CC1)OC[C@H](CNCc1ccc(C#N)o1)O2.
What is the InChIKey of 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
The InChIKey is SNCANYMFFSTKQX-NRAUKZCXSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-6-16(7-5-12)19-11-15(21-16)10-18-9-14-3-2-13(8-17)20-14/h2-3,12,15,18H,4-7,9-11H2,1H3/t12?,15-,16?/m0/s1.
What are the key properties of 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile?
5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile has a molecular weight of 290.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 97338227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).