2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide

C14H16N4O4 — CID 139232384

IUPAC2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide
SMILESCN1C(=O)C2ON(c3ccccc3)[C@H](NC(=O)CN)C2C1=O
InChIInChI=1S/C14H16N4O4/c1-17-13(20)10-11(14(17)21)22-18(8-5-3-2-4-6-8)12(10)16-9(19)7-15/h2-6,10-12H,7,15H2,1H3,(H,16,19)/t10?,11?,12-/m0/s1
InChIKeyMLUPOMYEDSHSGY-MCIGGMRASA-N
MW304.31 g/mol
LogP-1.18
Rot. Bonds3

About 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide

2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide (PubChem CID 139232384) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide
PubChem CID139232384
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide
SMILESCN1C(=O)C2ON(c3ccccc3)[C@H](NC(=O)CN)C2C1=O
InChIInChI=1S/C14H16N4O4/c1-17-13(20)10-11(14(17)21)22-18(8-5-3-2-4-6-8)12(10)16-9(19)7-15/h2-6,10-12H,7,15H2,1H3,(H,16,19)/t10?,11?,12-/m0/s1
InChIKeyMLUPOMYEDSHSGY-MCIGGMRASA-N
XLogP-1.18
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide with MolForge

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Related Compounds

ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 138973973
(3S,3aR,6aS)-5-methyl-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7013592
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
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 98545811
(3S,3aS,6aS)-3-(4-butoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575353
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
(3S,3aS,6aR)-2,3-diphenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100871738
(3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98175208
5-(4-ethoxyphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3893875

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide?
The IUPAC name of 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide (CID 139232384) is 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide.
What is the SMILES notation for 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide?
The canonical SMILES for 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide is CN1C(=O)C2ON(c3ccccc3)[C@H](NC(=O)CN)C2C1=O.
What is the InChIKey of 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide?
The InChIKey is MLUPOMYEDSHSGY-MCIGGMRASA-N. The full InChI is InChI=1S/C14H16N4O4/c1-17-13(20)10-11(14(17)21)22-18(8-5-3-2-4-6-8)12(10)16-9(19)7-15/h2-6,10-12H,7,15H2,1H3,(H,16,19)/t10?,11?,12-/m0/s1.
What are the key properties of 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide?
2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide has a molecular weight of 304.31 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]acetamide is sourced from PubChem (CID 139232384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).