[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

C13H16N2O4 — CID 107224584

IUPAC[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O4/c1-9-4-2-6-11(15(18)19)12(9)13(17)14-7-3-5-10(16)8-14/h2,4,6,10,16H,3,5,7-8H2,1H3/t10-/m0/s1
InChIKeyDTFMACPLVRVPOO-JTQLQIEISA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds2

About [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 107224584) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID107224584
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H16N2O4/c1-9-4-2-6-11(15(18)19)12(9)13(17)14-7-3-5-10(16)8-14/h2,4,6,10,16H,3,5,7-8H2,1H3/t10-/m0/s1
InChIKeyDTFMACPLVRVPOO-JTQLQIEISA-N
XLogP1.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-hydroxypiperidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
CID 81421108
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(2-amino-6-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211671
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (CID 107224584) is [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is DTFMACPLVRVPOO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-4-2-6-11(15(18)19)12(9)13(17)14-7-3-5-10(16)8-14/h2,4,6,10,16H,3,5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 264.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 107224584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).