(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol

C14H20N2O4 — CID 107225458

IUPAC(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
SMILESCCCOc1cccc(N2CCC[C@H](O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-9-20-13-7-3-6-12(14(13)16(18)19)15-8-4-5-11(17)10-15/h3,6-7,11,17H,2,4-5,8-10H2,1H3/t11-/m0/s1
InChIKeyXONHATJACCVEHL-NSHDSACASA-N
MW280.32 g/mol
LogP2.34
Rot. Bonds5

About (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol

(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol (PubChem CID 107225458) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
PubChem CID107225458
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol
SMILESCCCOc1cccc(N2CCC[C@H](O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-9-20-13-7-3-6-12(14(13)16(18)19)15-8-4-5-11(17)10-15/h3,6-7,11,17H,2,4-5,8-10H2,1H3/t11-/m0/s1
InChIKeyXONHATJACCVEHL-NSHDSACASA-N
XLogP2.34
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.34
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

1-(3-methoxy-2-nitrophenyl)piperidin-3-ol
CID 113393178
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
(3R)-3-methyl-1-(2-nitro-3-propoxyphenyl)piperazine
CID 104976168
1-[1-(3-ethoxy-2-nitrophenyl)piperidin-3-yl]pyrrolidin-2-one
CID 84600030
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98291452
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
2-(3-methylpiperidin-1-yl)-6-propoxyaniline
CID 113393275
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
1-(2-amino-3-propoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 103194379
1-(3-nitrophenyl)piperidin-3-ol
CID 60981138

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol?
The IUPAC name of (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol (CID 107225458) is (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol is CCCOc1cccc(N2CCC[C@H](O)C2)c1[N+](=O)[O-].
What is the InChIKey of (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol?
The InChIKey is XONHATJACCVEHL-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-9-20-13-7-3-6-12(14(13)16(18)19)15-8-4-5-11(17)10-15/h3,6-7,11,17H,2,4-5,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol?
(3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol has a molecular weight of 280.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-nitro-3-propoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 107225458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).