[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol

C18H20N2O4 — CID 133437902

IUPAC[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
SMILESCOc1ccccc1C1CCN(c2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H20N2O4/c1-24-18-5-3-2-4-15(18)14-8-9-19(11-14)17-10-13(12-21)6-7-16(17)20(22)23/h2-7,10,14,21H,8-9,11-12H2,1H3
InChIKeySRUOWLDRTIMOQW-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.09
Rot. Bonds5

About [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol

[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol (PubChem CID 133437902) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
PubChem CID133437902
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
SMILESCOc1ccccc1C1CCN(c2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C18H20N2O4/c1-24-18-5-3-2-4-15(18)14-8-9-19(11-14)17-10-13(12-21)6-7-16(17)20(22)23/h2-7,10,14,21H,8-9,11-12H2,1H3
InChIKeySRUOWLDRTIMOQW-UHFFFAOYSA-N
XLogP3.09
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.09
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

3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
[4-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]methanol
CID 56806213
methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate
CID 133438522
3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
1-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methyl]-2-phenylhydrazine
CID 169386634
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[2-(methoxymethyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133437883
3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865873
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[3-[2-(3-methoxyphenyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133438449

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol?
The IUPAC name of [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol (CID 133437902) is [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol is COc1ccccc1C1CCN(c2cc(CO)ccc2[N+](=O)[O-])C1.
What is the InChIKey of [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol?
The InChIKey is SRUOWLDRTIMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-18-5-3-2-4-15(18)14-8-9-19(11-14)17-10-13(12-21)6-7-16(17)20(22)23/h2-7,10,14,21H,8-9,11-12H2,1H3.
What are the key properties of [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol?
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol has a molecular weight of 328.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).