[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone

C19H20N2O4 — CID 9311225

IUPAC[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c22-13-14-5-4-10-20(12-14)17-9-8-16(11-18(17)21(24)25)19(23)15-6-2-1-3-7-15/h1-3,6-9,11,14,22H,4-5,10,12-13H2/t14-/m0/s1
InChIKeyFFBKRZQOOGXQCT-AWEZNQCLSA-N
MW340.38 g/mol
LogP3.03
Rot. Bonds5

About [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 9311225) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID9311225
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c22-13-14-5-4-10-20(12-14)17-9-8-16(11-18(17)21(24)25)19(23)15-6-2-1-3-7-15/h1-3,6-9,11,14,22H,4-5,10,12-13H2/t14-/m0/s1
InChIKeyFFBKRZQOOGXQCT-AWEZNQCLSA-N
XLogP3.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.03
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

[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone
CID 97014629
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 133355778

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 9311225) is [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is FFBKRZQOOGXQCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-13-14-5-4-10-20(12-14)17-9-8-16(11-18(17)21(24)25)19(23)15-6-2-1-3-7-15/h1-3,6-9,11,14,22H,4-5,10,12-13H2/t14-/m0/s1.
What are the key properties of [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 340.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 9311225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).