(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile

C21H20N2O4 — CID 56927013

IUPAC(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
SMILESN#C[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2COC(=O)N12
InChIInChI=1S/C21H20N2O4/c22-11-17-19(25-12-15-7-3-1-4-8-15)20(18-14-27-21(24)23(17)18)26-13-16-9-5-2-6-10-16/h1-10,17-20H,12-14H2/t17-,18+,19+,20-/m1/s1
InChIKeyOGRDPZXGHNLJCQ-FUMNGEBKSA-N
MW364.40 g/mol
LogP2.88
Rot. Bonds6

About (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile

(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile (PubChem CID 56927013) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile.

Molecular Properties

Compound Name(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
PubChem CID56927013
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
SMILESN#C[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2COC(=O)N12
InChIInChI=1S/C21H20N2O4/c22-11-17-19(25-12-15-7-3-1-4-8-15)20(18-14-27-21(24)23(17)18)26-13-16-9-5-2-6-10-16/h1-10,17-20H,12-14H2/t17-,18+,19+,20-/m1/s1
InChIKeyOGRDPZXGHNLJCQ-FUMNGEBKSA-N
XLogP2.88
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile?
The IUPAC name of (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile (CID 56927013) is (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile.
What is the SMILES notation for (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile?
The canonical SMILES for (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile is N#C[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]2COC(=O)N12.
What is the InChIKey of (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile?
The InChIKey is OGRDPZXGHNLJCQ-FUMNGEBKSA-N. The full InChI is InChI=1S/C21H20N2O4/c22-11-17-19(25-12-15-7-3-1-4-8-15)20(18-14-27-21(24)23(17)18)26-13-16-9-5-2-6-10-16/h1-10,17-20H,12-14H2/t17-,18+,19+,20-/m1/s1.
What are the key properties of (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile?
(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile has a molecular weight of 364.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile is sourced from PubChem (CID 56927013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).