(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione

C19H17N3O3 — CID 50994395

IUPAC(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione
SMILESNc1ccc2c(c1)NC(=O)[C@@]21C[C@H]2CO[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C19H17N3O3/c20-12-6-7-14-15(8-12)21-17(23)19(14)9-13-10-25-16(22(13)18(19)24)11-4-2-1-3-5-11/h1-8,13,16H,9-10,20H2,(H,21,23)/t13-,16-,19+/m0/s1
InChIKeyDQRXGJOPGMZRCF-IYJAJMOOSA-N
MW335.36 g/mol
LogP1.79
Rot. Bonds1

About (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione

(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione (PubChem CID 50994395) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione.

Molecular Properties

Compound Name(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione
PubChem CID50994395
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione
SMILESNc1ccc2c(c1)NC(=O)[C@@]21C[C@H]2CO[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C19H17N3O3/c20-12-6-7-14-15(8-12)21-17(23)19(14)9-13-10-25-16(22(13)18(19)24)11-4-2-1-3-5-11/h1-8,13,16H,9-10,20H2,(H,21,23)/t13-,16-,19+/m0/s1
InChIKeyDQRXGJOPGMZRCF-IYJAJMOOSA-N
XLogP1.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
CID 146030844
(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
CID 102344400
(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15468747
methyl (3S,6S,7aR)-6-(2,4-dinitrophenyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 139255347
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
(2'R,3S)-6-amino-2'-methylspiro[1H-indole-3,4'-oxane]-2-one
CID 146524351
ethyl (3R,6R,7aS)-5-oxo-6-phenacyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602292
(3S,6S,7S,7aR)-7-amino-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70650596
methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97054134
methyl (3R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 58011495
6-aminospiro[1H-indole-3,1'-cyclohexane]-2-one
CID 135393443
ethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101390996

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione?
The IUPAC name of (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione (CID 50994395) is (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione.
What is the SMILES notation for (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione?
The canonical SMILES for (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione is Nc1ccc2c(c1)NC(=O)[C@@]21C[C@H]2CO[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione?
The InChIKey is DQRXGJOPGMZRCF-IYJAJMOOSA-N. The full InChI is InChI=1S/C19H17N3O3/c20-12-6-7-14-15(8-12)21-17(23)19(14)9-13-10-25-16(22(13)18(19)24)11-4-2-1-3-5-11/h1-8,13,16H,9-10,20H2,(H,21,23)/t13-,16-,19+/m0/s1.
What are the key properties of (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione?
(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione has a molecular weight of 335.36 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione is sourced from PubChem (CID 50994395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).