N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide

C20H21Cl2N3O5 — CID 46405930

IUPACN-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)C1CCCN1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21Cl2N3O5/c21-13-6-7-17(22)18(9-13)23-20(27)19-5-2-8-24(19)11-15(26)12-30-16-4-1-3-14(10-16)25(28)29/h1,3-4,6-7,9-10,15,19,26H,2,5,8,11-12H2,(H,23,27)
InChIKeySUTAJQDGMLBILE-UHFFFAOYSA-N
MW454.31 g/mol
LogP3.74
Rot. Bonds8

About N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide

N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide (PubChem CID 46405930) has the molecular formula C20H21Cl2N3O5 and a molecular weight of 454.31 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide
PubChem CID46405930
Molecular FormulaC20H21Cl2N3O5
Molecular Weight454.31 g/mol
Exact Mass453.09
IUPAC NameN-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)C1CCCN1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21Cl2N3O5/c21-13-6-7-17(22)18(9-13)23-20(27)19-5-2-8-24(19)11-15(26)12-30-16-4-1-3-14(10-16)25(28)29/h1,3-4,6-7,9-10,15,19,26H,2,5,8,11-12H2,(H,23,27)
InChIKeySUTAJQDGMLBILE-UHFFFAOYSA-N
XLogP3.74
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865410
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide
CID 46406182
N-(2,5-dichlorophenyl)-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 46406120
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
tert-butyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetate
CID 46406204
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651
(2R)-N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)propanamide
CID 7865200
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide (CID 46405930) is N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide is O=C(Nc1cc(Cl)ccc1Cl)C1CCCN1CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide?
The InChIKey is SUTAJQDGMLBILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5/c21-13-6-7-17(22)18(9-13)23-20(27)19-5-2-8-24(19)11-15(26)12-30-16-4-1-3-14(10-16)25(28)29/h1,3-4,6-7,9-10,15,19,26H,2,5,8,11-12H2,(H,23,27).
What are the key properties of N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide?
N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide has a molecular weight of 454.31 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46405930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).