(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide

C22H25N3O5 — CID 11943760

IUPAC(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H25N3O5/c1-15(22(26)23-17-6-2-3-7-19(17)25(27)28)24-11-4-8-18(24)16-9-10-20-21(14-16)30-13-5-12-29-20/h2-3,6-7,9-10,14-15,18H,4-5,8,11-13H2,1H3,(H,23,26)/t15-,18-/m1/s1
InChIKeyDZGCAJYFIZMAGT-CRAIPNDOSA-N
MW411.46 g/mol
LogP3.92
Rot. Bonds5

About (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide

(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide (PubChem CID 11943760) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
PubChem CID11943760
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H25N3O5/c1-15(22(26)23-17-6-2-3-7-19(17)25(27)28)24-11-4-8-18(24)16-9-10-20-21(14-16)30-13-5-12-29-20/h2-3,6-7,9-10,14-15,18H,4-5,8,11-13H2,1H3,(H,23,26)/t15-,18-/m1/s1
InChIKeyDZGCAJYFIZMAGT-CRAIPNDOSA-N
XLogP3.92
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.92
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

(2R)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 40792196
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943722
(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943714
(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943754
(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
CID 40799838
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434843
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 124733339
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445334
2-[3-(methylamino)piperidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 119919331
N-(2-nitrophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 46667378
N-(2-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434897

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide (CID 11943760) is (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide is C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide?
The InChIKey is DZGCAJYFIZMAGT-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(22(26)23-17-6-2-3-7-19(17)25(27)28)24-11-4-8-18(24)16-9-10-20-21(14-16)30-13-5-12-29-20/h2-3,6-7,9-10,14-15,18H,4-5,8,11-13H2,1H3,(H,23,26)/t15-,18-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide?
(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide has a molecular weight of 411.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 11943760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).