ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate

C18H24N4O5 — CID 139191786

IUPACethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](OCc3ccccc3)CCN2O[C@]1(C)/N=N/C(N)=O
InChIInChI=1S/C18H24N4O5/c1-3-25-16(23)14-15-13(26-11-12-7-5-4-6-8-12)9-10-22(15)27-18(14,2)21-20-17(19)24/h4-8,13-15H,3,9-11H2,1-2H3,(H2,19,24)/b21-20+/t13-,14+,15-,18-/m0/s1
InChIKeyCCGBSCAROKATOP-APQDUSEYSA-N
MW376.41 g/mol
LogP2.02
Rot. Bonds6

About ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate

ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate (PubChem CID 139191786) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate
PubChem CID139191786
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nameethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2[C@@H](OCc3ccccc3)CCN2O[C@]1(C)/N=N/C(N)=O
InChIInChI=1S/C18H24N4O5/c1-3-25-16(23)14-15-13(26-11-12-7-5-4-6-8-12)9-10-22(15)27-18(14,2)21-20-17(19)24/h4-8,13-15H,3,9-11H2,1-2H3,(H2,19,24)/b21-20+/t13-,14+,15-,18-/m0/s1
InChIKeyCCGBSCAROKATOP-APQDUSEYSA-N
XLogP2.02
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350321
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350322
benzyl (5S)-2-(1-methoxy-1-oxopropan-2-yl)-1-oxa-2,6-diazaspiro[4.4]nonane-4-carboxylate
CID 56636731
methyl (2S,3S,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711839
methyl (2R,3R,3aR)-2-[(1S)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10711840
methyl (2S,3S,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 10735532
3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
CID 10936527
methyl (2S,3R,6S,7S,7aS)-3,6,7a-trimethyl-2-phenyl-2,3,6,7-tetrahydro-[1,3]oxazolo[3,2-b][1,2]oxazole-7-carboxylate
CID 11781282
ethyl (2S,3S,3aR,4R,5R,6R)-2-[(E)-carbamoyldiazenyl]-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 177413191

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate (CID 139191786) is ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate is CCOC(=O)[C@H]1[C@@H]2[C@@H](OCc3ccccc3)CCN2O[C@]1(C)/N=N/C(N)=O.
What is the InChIKey of ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
The InChIKey is CCGBSCAROKATOP-APQDUSEYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-3-25-16(23)14-15-13(26-11-12-7-5-4-6-8-12)9-10-22(15)27-18(14,2)21-20-17(19)24/h4-8,13-15H,3,9-11H2,1-2H3,(H2,19,24)/b21-20+/t13-,14+,15-,18-/m0/s1.
What are the key properties of ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate?
ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,3aR,4S)-2-[(E)-carbamoyldiazenyl]-2-methyl-4-phenylmethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 139191786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).