(3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

C20H25NO6 — CID 11025186

IUPAC(3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C20H25NO6/c1-18(2,3)15-21-14(22)19(16(23)24,10-13-8-6-5-7-9-13)11-20(21,12-27-15)17(25)26-4/h5-9,15H,10-12H2,1-4H3,(H,23,24)/t15-,19+,20+/m0/s1
InChIKeyMAGDREPNDTXVIA-CWFSZBLJSA-N
MW375.42 g/mol
LogP1.85
Rot. Bonds4

About (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid

(3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (PubChem CID 11025186) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
PubChem CID11025186
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
SMILESCOC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C20H25NO6/c1-18(2,3)15-21-14(22)19(16(23)24,10-13-8-6-5-7-9-13)11-20(21,12-27-15)17(25)26-4/h5-9,15H,10-12H2,1-4H3,(H,23,24)/t15-,19+,20+/m0/s1
InChIKeyMAGDREPNDTXVIA-CWFSZBLJSA-N
XLogP1.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The IUPAC name of (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid (CID 11025186) is (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)[C@](Cc1ccccc1)(C(=O)O)C2.
What is the InChIKey of (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
The InChIKey is MAGDREPNDTXVIA-CWFSZBLJSA-N. The full InChI is InChI=1S/C20H25NO6/c1-18(2,3)15-21-14(22)19(16(23)24,10-13-8-6-5-7-9-13)11-20(21,12-27-15)17(25)26-4/h5-9,15H,10-12H2,1-4H3,(H,23,24)/t15-,19+,20+/m0/s1.
What are the key properties of (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid?
(3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aR)-6-benzyl-3-tert-butyl-7a-methoxycarbonyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 11025186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).