3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide

C20H19N3O5 — CID 3752498

IUPAC3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
SMILESNC(=O)CCN1OC2C(=O)NC(=O)C2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H19N3O5/c21-15(24)9-10-23-17(16-18(28-23)20(26)22-19(16)25)12-5-4-8-14(11-12)27-13-6-2-1-3-7-13/h1-8,11,16-18H,9-10H2,(H2,21,24)(H,22,25,26)
InChIKeyWSAFEIGLZRJWKD-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.28
Rot. Bonds6

About 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide

3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide (PubChem CID 3752498) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
PubChem CID3752498
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
SMILESNC(=O)CCN1OC2C(=O)NC(=O)C2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H19N3O5/c21-15(24)9-10-23-17(16-18(28-23)20(26)22-19(16)25)12-5-4-8-14(11-12)27-13-6-2-1-3-7-13/h1-8,11,16-18H,9-10H2,(H2,21,24)(H,22,25,26)
InChIKeyWSAFEIGLZRJWKD-UHFFFAOYSA-N
XLogP1.28
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclohexyl-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)propanamide
CID 3750242
2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3513235
4-amino-5-(3-phenoxyphenyl)-1,5-dihydroimidazol-2-one
CID 79960984
3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
CID 3796899
(3S,4R)-2-(2-morpholin-4-ylethyl)-1-oxo-3-(3-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10874383
3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
CID 115946835
benzyl 5-methyl-7-(3-phenoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 91154312
2-[3-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702008
6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 172562227
2-[3-(3,5-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859452
4-[(3-phenoxyphenyl)methylsulfonyl]butanamide
CID 70082556
3-[3-(4-phenoxybenzoyl)piperidin-1-yl]propanamide
CID 56863001

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?
The IUPAC name of 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide (CID 3752498) is 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide.
What is the SMILES notation for 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?
The canonical SMILES for 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide is NC(=O)CCN1OC2C(=O)NC(=O)C2C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?
The InChIKey is WSAFEIGLZRJWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c21-15(24)9-10-23-17(16-18(28-23)20(26)22-19(16)25)12-5-4-8-14(11-12)27-13-6-2-1-3-7-13/h1-8,11,16-18H,9-10H2,(H2,21,24)(H,22,25,26).
What are the key properties of 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?
3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide has a molecular weight of 381.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dioxo-3-(3-phenoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide is sourced from PubChem (CID 3752498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).