4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide

C17H19N3O4 — CID 124734269

IUPAC4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc([C@H]2CCCN2Cc2ccc(C(N)=O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H19N3O4/c1-11-4-7-16(24-11)14-3-2-8-19(14)10-13-6-5-12(17(18)21)9-15(13)20(22)23/h4-7,9,14H,2-3,8,10H2,1H3,(H2,18,21)/t14-/m1/s1
InChIKeyLZPUMKDMFJOXRU-CQSZACIVSA-N
MW329.36 g/mol
LogP2.93
Rot. Bonds5

About 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide

4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 124734269) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
PubChem CID124734269
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc([C@H]2CCCN2Cc2ccc(C(N)=O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H19N3O4/c1-11-4-7-16(24-11)14-3-2-8-19(14)10-13-6-5-12(17(18)21)9-15(13)20(22)23/h4-7,9,14H,2-3,8,10H2,1H3,(H2,18,21)/t14-/m1/s1
InChIKeyLZPUMKDMFJOXRU-CQSZACIVSA-N
XLogP2.93
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.93
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

4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 34702123
1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 86924991
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 98762367
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
4-[[(2S,5S)-2-ethyl-5-methylpyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 97256310
4-ethyl-3-nitrobenzamide
CID 57169483
5-methyl-3-[1-[(2-nitrophenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 42948127
3-nitro-4-[[(2S)-2-propan-2-ylthiomorpholin-4-yl]methyl]benzamide
CID 95903682
4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 42949556
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide (CID 124734269) is 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide is Cc1ccc([C@H]2CCCN2Cc2ccc(C(N)=O)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is LZPUMKDMFJOXRU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-4-7-16(24-11)14-3-2-8-19(14)10-13-6-5-12(17(18)21)9-15(13)20(22)23/h4-7,9,14H,2-3,8,10H2,1H3,(H2,18,21)/t14-/m1/s1.
What are the key properties of 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 124734269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).