(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide

C17H17N3O5 — CID 95160075

IUPAC(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1CCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c21-16(18-11-14-6-3-9-25-14)15-7-2-8-19(15)17(22)12-4-1-5-13(10-12)20(23)24/h1,3-6,9-10,15H,2,7-8,11H2,(H,18,21)/t15-/m0/s1
InChIKeyMXSNJQDCWXKXDS-HNNXBMFYSA-N
MW343.34 g/mol
LogP2.11
Rot. Bonds5

About (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide

(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 95160075) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide
PubChem CID95160075
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1CCCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O5/c21-16(18-11-14-6-3-9-25-14)15-7-2-8-19(15)17(22)12-4-1-5-13(10-12)20(23)24/h1,3-6,9-10,15H,2,7-8,11H2,(H,18,21)/t15-/m0/s1
InChIKeyMXSNJQDCWXKXDS-HNNXBMFYSA-N
XLogP2.11
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 ≤ 52.11
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

(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95625602
(2S)-1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95292121
(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95607935
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
1-(2-bromo-5-chlorobenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78858029
4-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672807
(2R)-1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 94826679
(2R)-1-[2-(3-fluorophenyl)acetyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95282764
(2S)-N-(furan-2-ylmethyl)-1-(2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxamide
CID 97185337
1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
CID 78595854
1-(2-ethyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86847544

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide (CID 95160075) is (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide is O=C(NCc1ccco1)[C@@H]1CCCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is MXSNJQDCWXKXDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-16(18-11-14-6-3-9-25-14)15-7-2-8-19(15)17(22)12-4-1-5-13(10-12)20(23)24/h1,3-6,9-10,15H,2,7-8,11H2,(H,18,21)/t15-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide?
(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 343.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95160075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).