(3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C19H20N2O3S — CID 6561693

IUPAC(3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccs2)C1=O
InChIInChI=1S/C19H20N2O3S/c1-2-3-11-20-18(22)15-16(14-10-7-12-25-14)21(24-17(15)19(20)23)13-8-5-4-6-9-13/h4-10,12,15-17H,2-3,11H2,1H3/t15-,16-,17-/m0/s1
InChIKeyVNRCQZSICUOARJ-ULQDDVLXSA-N
MW356.45 g/mol
LogP3.39
Rot. Bonds5

About (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6561693) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6561693
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccs2)C1=O
InChIInChI=1S/C19H20N2O3S/c1-2-3-11-20-18(22)15-16(14-10-7-12-25-14)21(24-17(15)19(20)23)13-8-5-4-6-9-13/h4-10,12,15-17H,2-3,11H2,1H3/t15-,16-,17-/m0/s1
InChIKeyVNRCQZSICUOARJ-ULQDDVLXSA-N
XLogP3.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,6aS)-5-ethyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1323980
(3R,3aS,6aR)-5-benzyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7116046
5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 646715
(3R,3aS,6aS)-5-methyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589521
(3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586470
(3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349913
(3R,3aR,6aS)-5-(4-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880690
(3R,3aS,6aR)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 983131
3-(5-bromo-2-hydroxyphenyl)-5-butyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5004397
(3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880843
(3S,3aS,6aS)-2-(4-chlorophenyl)-5-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6547162
(3R,3aR,6aS)-5-(4-methoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11880849

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6561693) is (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCN1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cccs2)C1=O.
What is the InChIKey of (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is VNRCQZSICUOARJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-2-3-11-20-18(22)15-16(14-10-7-12-25-14)21(24-17(15)19(20)23)13-8-5-4-6-9-13/h4-10,12,15-17H,2-3,11H2,1H3/t15-,16-,17-/m0/s1.
What are the key properties of (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 356.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-butyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6561693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).