4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide

C20H21N3O5 — CID 34702123

IUPAC4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c21-20(24)14-3-4-15(17(10-14)23(25)26)12-22-7-1-2-16(22)13-5-6-18-19(11-13)28-9-8-27-18/h3-6,10-11,16H,1-2,7-9,12H2,(H2,21,24)/t16-/m1/s1
InChIKeyMYANQILFAGANEM-MRXNPFEDSA-N
MW383.40 g/mol
LogP2.80
Rot. Bonds5

About 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide

4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 34702123) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
PubChem CID34702123
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c21-20(24)14-3-4-15(17(10-14)23(25)26)12-22-7-1-2-16(22)13-5-6-18-19(11-13)28-9-8-27-18/h3-6,10-11,16H,1-2,7-9,12H2,(H2,21,24)/t16-/m1/s1
InChIKeyMYANQILFAGANEM-MRXNPFEDSA-N
XLogP2.80
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.80
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

4-[[(2R)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 124734269
1-[(4-carbamoyl-2-nitrophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 86924991
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 42888088
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445334
N-(2-chloro-4-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445369
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434843
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
4-[[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]methyl]-3-nitrobenzamide
CID 98762367
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 39996942

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide (CID 34702123) is 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide is NC(=O)c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is MYANQILFAGANEM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O5/c21-20(24)14-3-4-15(17(10-14)23(25)26)12-22-7-1-2-16(22)13-5-6-18-19(11-13)28-9-8-27-18/h3-6,10-11,16H,1-2,7-9,12H2,(H2,21,24)/t16-/m1/s1.
What are the key properties of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide?
4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 383.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 34702123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).