[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol

C14H20N2O5 — CID 139708137

IUPAC[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCCOC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N2O5/c1-2-20-14-7-13(9-17)15(8-14)21-10-11-3-5-12(6-4-11)16(18)19/h3-6,13-14,17H,2,7-10H2,1H3
InChIKeyBDBTZLCWCHGTJX-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.50
Rot. Bonds7

About [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol

[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol (PubChem CID 139708137) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
PubChem CID139708137
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCCOC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N2O5/c1-2-20-14-7-13(9-17)15(8-14)21-10-11-3-5-12(6-4-11)16(18)19/h3-6,13-14,17H,2,7-10H2,1H3
InChIKeyBDBTZLCWCHGTJX-UHFFFAOYSA-N
XLogP1.50
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.50
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'}

Analyze [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
CID 139708141
[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate
CID 139708132
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 172793921
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
The IUPAC name of [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol (CID 139708137) is [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
The canonical SMILES for [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol is CCOC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
The InChIKey is BDBTZLCWCHGTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-2-20-14-7-13(9-17)15(8-14)21-10-11-3-5-12(6-4-11)16(18)19/h3-6,13-14,17H,2,7-10H2,1H3.
What are the key properties of [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol has a molecular weight of 296.32 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 139708137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).