(3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C17H17N3O5 — CID 9056656

IUPAC(3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-11-4-5-13(8-15(11)20(23)24)19-10-12(7-16(19)21)17(22)18-9-14-3-2-6-25-14/h2-6,8,12H,7,9-10H2,1H3,(H,18,22)/t12-/m1/s1
InChIKeyAWDAFEHTAKYALF-GFCCVEGCSA-N
MW343.34 g/mol
LogP2.17
Rot. Bonds5

About (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9056656) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9056656
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-11-4-5-13(8-15(11)20(23)24)19-10-12(7-16(19)21)17(22)18-9-14-3-2-6-25-14/h2-6,8,12H,7,9-10H2,1H3,(H,18,22)/t12-/m1/s1
InChIKeyAWDAFEHTAKYALF-GFCCVEGCSA-N
XLogP2.17
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

(3R)-1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 765553
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
(3R)-1-(4-methyl-3-nitrophenyl)-N-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 9056660
N-(furan-2-ylmethyl)-5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 113190089
(3R)-N-(furan-2-ylmethyl)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 97465205
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056655
(3S)-N-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056673
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55536945

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 9056656) is (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AWDAFEHTAKYALF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-4-5-13(8-15(11)20(23)24)19-10-12(7-16(19)21)17(22)18-9-14-3-2-6-25-14/h2-6,8,12H,7,9-10H2,1H3,(H,18,22)/t12-/m1/s1.
What are the key properties of (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 343.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9056656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).