1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol

C14H20N2O4 — CID 103942845

IUPAC1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N2O4/c1-9(17)11-3-4-13(14(7-11)16(19)20)15-6-5-12(8-15)10(2)18/h3-4,7,9-10,12,17-18H,5-6,8H2,1-2H3/t9-,10?,12?/m1/s1
InChIKeyAMSROBXWGPTVDJ-GRZMOONWSA-N
MW280.32 g/mol
LogP1.86
Rot. Bonds4

About 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol

1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol (PubChem CID 103942845) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
PubChem CID103942845
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N2O4/c1-9(17)11-3-4-13(14(7-11)16(19)20)15-6-5-12(8-15)10(2)18/h3-4,7,9-10,12,17-18H,5-6,8H2,1-2H3/t9-,10?,12?/m1/s1
InChIKeyAMSROBXWGPTVDJ-GRZMOONWSA-N
XLogP1.86
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942850
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol (CID 103942845) is 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol is CC(O)C1CCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is AMSROBXWGPTVDJ-GRZMOONWSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(17)11-3-4-13(14(7-11)16(19)20)15-6-5-12(8-15)10(2)18/h3-4,7,9-10,12,17-18H,5-6,8H2,1-2H3/t9-,10?,12?/m1/s1.
What are the key properties of 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol?
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 280.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 103942845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).