1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol

C14H20N2O4 — CID 102959765

IUPAC1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
SMILESCC1CCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])CC1O
InChIInChI=1S/C14H20N2O4/c1-9-5-6-15(8-14(9)18)12-4-3-11(10(2)17)7-13(12)16(19)20/h3-4,7,9-10,14,17-18H,5-6,8H2,1-2H3/t9?,10-,14?/m1/s1
InChIKeyRYZGRBORPNJZRB-OPASDULOSA-N
MW280.32 g/mol
LogP1.86
Rot. Bonds3

About 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol

1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol (PubChem CID 102959765) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
PubChem CID102959765
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
SMILESCC1CCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])CC1O
InChIInChI=1S/C14H20N2O4/c1-9-5-6-15(8-14(9)18)12-4-3-11(10(2)17)7-13(12)16(19)20/h3-4,7,9-10,14,17-18H,5-6,8H2,1-2H3/t9?,10-,14?/m1/s1
InChIKeyRYZGRBORPNJZRB-OPASDULOSA-N
XLogP1.86
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol?
The IUPAC name of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol (CID 102959765) is 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol?
The canonical SMILES for 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol is CC1CCN(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])CC1O.
What is the InChIKey of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol?
The InChIKey is RYZGRBORPNJZRB-OPASDULOSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-5-6-15(8-14(9)18)12-4-3-11(10(2)17)7-13(12)16(19)20/h3-4,7,9-10,14,17-18H,5-6,8H2,1-2H3/t9?,10-,14?/m1/s1.
What are the key properties of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol?
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol has a molecular weight of 280.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 102959765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).