N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide

C17H17N3O4 — CID 10131402

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H17N3O4/c21-17(19-14-9-11-3-6-13(14)18-11)16-8-7-15(24-16)10-1-4-12(5-2-10)20(22)23/h1-2,4-5,7-8,11,13-14,18H,3,6,9H2,(H,19,21)/t11-,13+,14-/m1/s1
InChIKeyREXRSDVNDPSRFE-KWCYVHTRSA-N
MW327.34 g/mol
LogP2.48
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 10131402) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID10131402
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H17N3O4/c21-17(19-14-9-11-3-6-13(14)18-11)16-8-7-15(24-16)10-1-4-12(5-2-10)20(22)23/h1-2,4-5,7-8,11,13-14,18H,3,6,9H2,(H,19,21)/t11-,13+,14-/m1/s1
InChIKeyREXRSDVNDPSRFE-KWCYVHTRSA-N
XLogP2.48
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-methylphenyl)furan-2-carboxamide
CID 15978646
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-ethylphenyl)furan-2-carboxamide
CID 70028089
N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-fluorophenyl)furan-2-carboxamide;iodomethane
CID 161354262
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[4-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 70026205
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[4-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 70028158
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[4-(ethylamino)phenyl]furan-2-carboxamide
CID 18535315
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-[3-(furan-2-yl)phenyl]furan-2-carboxamide
CID 70025706
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 70026122
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-(5-methylfuran-2-yl)phenyl]furan-2-carboxamide
CID 18535759
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-pyridin-3-ylfuran-2-carboxamide
CID 70027681
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(5-chloro-3-pyridinyl)furan-2-carboxamide
CID 18535263
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]furan-2-carboxamide
CID 18535376

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide (CID 10131402) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is REXRSDVNDPSRFE-KWCYVHTRSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(19-14-9-11-3-6-13(14)18-11)16-8-7-15(24-16)10-1-4-12(5-2-10)20(22)23/h1-2,4-5,7-8,11,13-14,18H,3,6,9H2,(H,19,21)/t11-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 10131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).