methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C20H26N2O7 — CID 118213852

IUPACmethyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESC=CCCc1cc([C@H](C[N+](=O)[O-])[C@@]2(C(=O)OC)CC3COC(C)(C)N3C2=O)co1
InChIInChI=1S/C20H26N2O7/c1-5-6-7-15-8-13(11-28-15)16(10-21(25)26)20(18(24)27-4)9-14-12-29-19(2,3)22(14)17(20)23/h5,8,11,14,16H,1,6-7,9-10,12H2,2-4H3/t14?,16-,20-/m0/s1
InChIKeyXJPKPDSOJZBLDK-XAXWGMKYSA-N
MW406.44 g/mol
LogP2.29
Rot. Bonds8

About methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate

methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 118213852) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID118213852
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Namemethyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESC=CCCc1cc([C@H](C[N+](=O)[O-])[C@@]2(C(=O)OC)CC3COC(C)(C)N3C2=O)co1
InChIInChI=1S/C20H26N2O7/c1-5-6-7-15-8-13(11-28-15)16(10-21(25)26)20(18(24)27-4)9-14-12-29-19(2,3)22(14)17(20)23/h5,8,11,14,16H,1,6-7,9-10,12H2,2-4H3/t14?,16-,20-/m0/s1
InChIKeyXJPKPDSOJZBLDK-XAXWGMKYSA-N
XLogP2.29
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 118213852) is methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is C=CCCc1cc([C@H](C[N+](=O)[O-])[C@@]2(C(=O)OC)CC3COC(C)(C)N3C2=O)co1.
What is the InChIKey of methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is XJPKPDSOJZBLDK-XAXWGMKYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-5-6-7-15-8-13(11-28-15)16(10-21(25)26)20(18(24)27-4)9-14-12-29-19(2,3)22(14)17(20)23/h5,8,11,14,16H,1,6-7,9-10,12H2,2-4H3/t14?,16-,20-/m0/s1.
What are the key properties of methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[(1S)-1-(5-but-3-enylfuran-3-yl)-2-nitroethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 118213852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).