(2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile

C19H22N2O — CID 11483266

IUPAC(2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile
SMILESN#C/C=C1\CCC[C@]12CCCC1OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C19H22N2O/c20-13-10-16-8-4-11-19(16)12-5-9-18-21(19)17(14-22-18)15-6-2-1-3-7-15/h1-3,6-7,10,17-18H,4-5,8-9,11-12,14H2/b16-10+/t17-,18?,19-/m0/s1
InChIKeyMNYJPUPWYGLTGP-BIXKRHHZSA-N
MW294.40 g/mol
LogP3.94
Rot. Bonds1

About (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile

(2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile (PubChem CID 11483266) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile
PubChem CID11483266
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile
SMILESN#C/C=C1\CCC[C@]12CCCC1OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C19H22N2O/c20-13-10-16-8-4-11-19(16)12-5-9-18-21(19)17(14-22-18)15-6-2-1-3-7-15/h1-3,6-7,10,17-18H,4-5,8-9,11-12,14H2/b16-10+/t17-,18?,19-/m0/s1
InChIKeyMNYJPUPWYGLTGP-BIXKRHHZSA-N
XLogP3.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile (CID 11483266) is (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile is N#C/C=C1\CCC[C@]12CCCC1OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile?
The InChIKey is MNYJPUPWYGLTGP-BIXKRHHZSA-N. The full InChI is InChI=1S/C19H22N2O/c20-13-10-16-8-4-11-19(16)12-5-9-18-21(19)17(14-22-18)15-6-2-1-3-7-15/h1-3,6-7,10,17-18H,4-5,8-9,11-12,14H2/b16-10+/t17-,18?,19-/m0/s1.
What are the key properties of (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile?
(2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3R,5S)-3-phenylspiro[2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,2'-cyclopentane]-1'-ylidene]acetonitrile is sourced from PubChem (CID 11483266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).