2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide

C21H21N3O5 — CID 95782401

IUPAC2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H21N3O5/c25-20(13-29-19-9-5-4-8-17(19)24(27)28)22-15-10-21(26)23(12-15)18-11-16(18)14-6-2-1-3-7-14/h1-9,15-16,18H,10-13H2,(H,22,25)/t15-,16-,18+/m1/s1
InChIKeyPZYVIHHYDSUHSH-NUJGCVRESA-N
MW395.42 g/mol
LogP2.25
Rot. Bonds7

About 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide

2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide (PubChem CID 95782401) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide
PubChem CID95782401
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H21N3O5/c25-20(13-29-19-9-5-4-8-17(19)24(27)28)22-15-10-21(26)23(12-15)18-11-16(18)14-6-2-1-3-7-14/h1-9,15-16,18H,10-13H2,(H,22,25)/t15-,16-,18+/m1/s1
InChIKeyPZYVIHHYDSUHSH-NUJGCVRESA-N
XLogP2.25
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.25
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

N-(4-aminocyclohexyl)-2-(2-nitrophenoxy)acetamide
CID 119476242
2-(2-nitrophenoxy)-N-piperidin-3-ylacetamide
CID 119426166
1-(3-hydroxypropyl)-3-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]urea
CID 124507736
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[(3R)-5-oxo-1-[(1R,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]propanamide
CID 95782404
cis-(1S,2R)-2-(2-fluorophenyl)-N-[(3R)-5-oxo-1-[(1R,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 124865903
4-(aminomethyl)-N-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]oxane-4-carboxamide;hydrochloride
CID 120936806
N'-[2-(2-nitrophenoxy)acetyl]adamantane-1-carbohydrazide
CID 8800431
2-(2-nitrophenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2633121
1-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]urea
CID 166231289
N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
CID 7563674
3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031637
2-(2-nitrophenoxy)-N-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]acetamide
CID 124780220

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide (CID 95782401) is 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide is O=C(COc1ccccc1[N+](=O)[O-])N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1.
What is the InChIKey of 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide?
The InChIKey is PZYVIHHYDSUHSH-NUJGCVRESA-N. The full InChI is InChI=1S/C21H21N3O5/c25-20(13-29-19-9-5-4-8-17(19)24(27)28)22-15-10-21(26)23(12-15)18-11-16(18)14-6-2-1-3-7-14/h1-9,15-16,18H,10-13H2,(H,22,25)/t15-,16-,18+/m1/s1.
What are the key properties of 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide?
2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide has a molecular weight of 395.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-N-[(3R)-5-oxo-1-[(1S,2R)-2-phenylcyclopropyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 95782401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).