tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate

C15H18N2O6 — CID 101499858

IUPACtert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@H]1[C@H](C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C15H18N2O6/c1-15(2,3)23-14(19)17-11(6-7-13(17)18)10(9-16(20)21)12-5-4-8-22-12/h4-8,10-11H,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyUMJGIQGNXFOTJD-WDEREUQCSA-N
MW322.32 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 101499858) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID101499858
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Nametert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@H]1[C@H](C[N+](=O)[O-])c1ccco1
InChIInChI=1S/C15H18N2O6/c1-15(2,3)23-14(19)17-11(6-7-13(17)18)10(9-16(20)21)12-5-4-8-22-12/h4-8,10-11H,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyUMJGIQGNXFOTJD-WDEREUQCSA-N
XLogP2.34
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-3-oxopyrrolidine-1,2-dicarboxylate
CID 132568265
tert-butyl 2-[1-(4-methylphenyl)-2-(3-oxocyclohexen-1-yl)ethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 122207739
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
CID 135027694
4-[furan-2-yl(hydroxy)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 70366074
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl (2R)-2-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 135065072
tert-butyl (2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10828987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 101499858) is tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@@H]1[C@H](C[N+](=O)[O-])c1ccco1.
What is the InChIKey of tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is UMJGIQGNXFOTJD-WDEREUQCSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-15(2,3)23-14(19)17-11(6-7-13(17)18)10(9-16(20)21)12-5-4-8-22-12/h4-8,10-11H,9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 101499858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).