benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate

C20H19NO4 — CID 10042687

IUPACbenzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
SMILESO=C(OCc1ccccc1)C1C[C@H]2OC[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H19NO4/c22-19-16(20(23)25-12-14-7-3-1-4-8-14)11-18-21(19)17(13-24-18)15-9-5-2-6-10-15/h1-10,16-18H,11-13H2/t16?,17-,18-/m1/s1
InChIKeyRCJUEWREMZEBRC-UKKPGEIXSA-N
MW337.38 g/mol
LogP2.68
Rot. Bonds4

About benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate

benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate (PubChem CID 10042687) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
PubChem CID10042687
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
SMILESO=C(OCc1ccccc1)C1C[C@H]2OC[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H19NO4/c22-19-16(20(23)25-12-14-7-3-1-4-8-14)11-18-21(19)17(13-24-18)15-9-5-2-6-10-15/h1-10,16-18H,11-13H2/t16?,17-,18-/m1/s1
InChIKeyRCJUEWREMZEBRC-UKKPGEIXSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 102161990
(3R,6R,8aS)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 102383128
(3R,7R,8aR)-3-phenyl-7-[(2R)-1-phenylmethoxypropan-2-yl]-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-c][1,3]oxazin-5-one
CID 100968491
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
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CID 134332338
(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one
CID 102026028
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
CID 46878653
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(3S,8aR)-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 16724684
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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
The IUPAC name of benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate (CID 10042687) is benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate.
What is the SMILES notation for benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
The canonical SMILES for benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate is O=C(OCc1ccccc1)C1C[C@H]2OC[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
The InChIKey is RCJUEWREMZEBRC-UKKPGEIXSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19-16(20(23)25-12-14-7-3-1-4-8-14)11-18-21(19)17(13-24-18)15-9-5-2-6-10-15/h1-10,16-18H,11-13H2/t16?,17-,18-/m1/s1.
What are the key properties of benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate?
benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 10042687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).