(5S,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 56927015

IUPAC(5S,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+/m0/s1
InChIKeyOGRDPZXGHNLJCQ-LWYYNNOASA-N
MW364.40 g/mol
LogP2.88
Rot. Bonds6

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

(5S,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 56927015) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (5S,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(5S,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 CID56927015
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(5S,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+/m0/s1
InChIKeyOGRDPZXGHNLJCQ-LWYYNNOASA-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

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

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551879
3-(4-Fluoro-benzyloxy)-hexahydro-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylic acid 4-benzyl ester 1-tert-butyl ester
CID 67609216
1-O-benzyl 4-O-tert-butyl (3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 67891462
benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 70316673
1-O-benzyl 4-O-tert-butyl (3aR,6S)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 144099099
(4S,6S,7S,8R,9R)-7,8-bis(phenylmethoxy)-5,11-dioxa-1-azatricyclo[7.3.0.04,6]dodecan-12-one
CID 11014743
(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 11953327
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313

Frequently Asked Questions

What is the IUPAC name of (5S,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 (5S,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 56927015) is (5S,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 (5S,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 (5S,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 (5S,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-LWYYNNOASA-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+/m0/s1.
What are the key properties of (5S,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile?
(5S,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 (5S,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 56927015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).