(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

C17H16N4O4 — CID 95625602

IUPAC(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C17H16N4O4/c18-10-12-9-13(21(23)24)5-6-15(12)20-7-1-4-16(20)17(22)19-11-14-3-2-8-25-14/h2-3,5-6,8-9,16H,1,4,7,11H2,(H,19,22)/t16-/m0/s1
InChIKeyVHYOPVOXROIYQR-INIZCTEOSA-N
MW340.34 g/mol
LogP2.34
Rot. Bonds5

About (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 95625602) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID95625602
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C17H16N4O4/c18-10-12-9-13(21(23)24)5-6-15(12)20-7-1-4-16(20)17(22)19-11-14-3-2-8-25-14/h2-3,5-6,8-9,16H,1,4,7,11H2,(H,19,22)/t16-/m0/s1
InChIKeyVHYOPVOXROIYQR-INIZCTEOSA-N
XLogP2.34
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

1-(3-chloro-4-cyanophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86805093
(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 95160075
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552
(2R)-1-(4-cyano-2,6-difluorophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 99636817
(2S)-N-(furan-2-ylmethyl)-1-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 99636781
(2S)-1-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 38774108
N-(furan-2-ylmethyl)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)pyrrolidine-2-carboxamide
CID 91644166
(2R)-N-(furan-2-ylmethyl)-1-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 99636768
N-(furan-2-ylmethyl)-1-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 86805078
(2R)-N-(furan-2-ylmethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxamide
CID 125142082
N-(furan-2-ylmethyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800803
1-(3-fluoro-2-pyridinyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86805094

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 95625602) is (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1C(=O)NCc1ccco1.
What is the InChIKey of (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VHYOPVOXROIYQR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N4O4/c18-10-12-9-13(21(23)24)5-6-15(12)20-7-1-4-16(20)17(22)19-11-14-3-2-8-25-14/h2-3,5-6,8-9,16H,1,4,7,11H2,(H,19,22)/t16-/m0/s1.
What are the key properties of (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95625602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).