3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile

C21H21N3O3 — CID 67609594

IUPAC3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile
SMILESC[C@@]12CCO[C@@H]1[C@@]1(COC(N)=N1)C1=CC(c3cccc(C#N)c3)=CCC1O2
InChIInChI=1S/C21H21N3O3/c1-20-7-8-25-18(20)21(12-26-19(23)24-21)16-10-15(5-6-17(16)27-20)14-4-2-3-13(9-14)11-22/h2-5,9-10,17-18H,6-8,12H2,1H3,(H2,23,24)/t17?,18-,20+,21+/m0/s1
InChIKeyXPQROVJOBCFEKK-LSMWDBJESA-N
MW363.42 g/mol
LogP2.30
Rot. Bonds1

About 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile

3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile (PubChem CID 67609594) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile
PubChem CID67609594
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile
SMILESC[C@@]12CCO[C@@H]1[C@@]1(COC(N)=N1)C1=CC(c3cccc(C#N)c3)=CCC1O2
InChIInChI=1S/C21H21N3O3/c1-20-7-8-25-18(20)21(12-26-19(23)24-21)16-10-15(5-6-17(16)27-20)14-4-2-3-13(9-14)11-22/h2-5,9-10,17-18H,6-8,12H2,1H3,(H2,23,24)/t17?,18-,20+,21+/m0/s1
InChIKeyXPQROVJOBCFEKK-LSMWDBJESA-N
XLogP2.30
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile with MolForge

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Related Compounds

3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67971398
3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950223
3-[3-[(3aS,7aR)-2-amino-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-7a-yl]phenyl]benzonitrile
CID 72712535
(3aS,9R,9aS)-7-(3-chloro-5-fluorophenyl)-3a-methylspiro[3,9a-dihydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-2'-amine
CID 67950257
3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile
CID 53464564
5-[(4S)-2-aminospiro[5H-1,3-oxazole-4,6'-7,8-dihydro-5H-naphthalene]-1'-yl]pyridine-3-carbonitrile
CID 70228414
4-methyl-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine
CID 70126180
5-bromo-2-(4-methyloxan-4-yl)spiro[1,2-dihydroindene-3,4'-5H-1,3-oxazole]-2'-amine
CID 121273818
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
CID 67950064
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
CID 15982303
3-(furan-2-yl)benzonitrile
CID 4163731
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane
CID 142251345

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
The IUPAC name of 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile (CID 67609594) is 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile.
What is the SMILES notation for 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
The canonical SMILES for 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile is C[C@@]12CCO[C@@H]1[C@@]1(COC(N)=N1)C1=CC(c3cccc(C#N)c3)=CCC1O2.
What is the InChIKey of 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
The InChIKey is XPQROVJOBCFEKK-LSMWDBJESA-N. The full InChI is InChI=1S/C21H21N3O3/c1-20-7-8-25-18(20)21(12-26-19(23)24-21)16-10-15(5-6-17(16)27-20)14-4-2-3-13(9-14)11-22/h2-5,9-10,17-18H,6-8,12H2,1H3,(H2,23,24)/t17?,18-,20+,21+/m0/s1.
What are the key properties of 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,9S,9aR)-2'-amino-3a-methylspiro[3,4a,5,9a-tetrahydro-2H-furo[3,2-b]chromene-9,4'-5H-1,3-oxazole]-7-yl]benzonitrile is sourced from PubChem (CID 67609594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).