1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

C21H26N2O6 — CID 55462529

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCOc1ccc(OC)c(C2CCCN2CC(O)COc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H26N2O6/c1-27-17-8-9-21(28-2)19(12-17)20-7-4-10-22(20)13-16(24)14-29-18-6-3-5-15(11-18)23(25)26/h3,5-6,8-9,11-12,16,20,24H,4,7,10,13-14H2,1-2H3
InChIKeyWWAINHYDMWKBQN-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.19
Rot. Bonds9

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 55462529) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID55462529
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCOc1ccc(OC)c(C2CCCN2CC(O)COc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H26N2O6/c1-27-17-8-9-21(28-2)19(12-17)20-7-4-10-22(20)13-16(24)14-29-18-6-3-5-15(11-18)23(25)26/h3,5-6,8-9,11-12,16,20,24H,4,7,10,13-14H2,1-2H3
InChIKeyWWAINHYDMWKBQN-UHFFFAOYSA-N
XLogP3.19
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78814651
1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 98445782
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 92817655
(2R)-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 51927197
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide
CID 46405930
(1S)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)ethanol
CID 34191043

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (CID 55462529) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is COc1ccc(OC)c(C2CCCN2CC(O)COc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is WWAINHYDMWKBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-27-17-8-9-21(28-2)19(12-17)20-7-4-10-22(20)13-16(24)14-29-18-6-3-5-15(11-18)23(25)26/h3,5-6,8-9,11-12,16,20,24H,4,7,10,13-14H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 402.45 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 55462529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).