3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine

C17H19N3O2 — CID 40533269

IUPAC3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CN2CCCC[C@H]2c2cccnc2)cc1
InChIInChI=1S/C17H19N3O2/c21-20(22)16-8-6-14(7-9-16)13-19-11-2-1-5-17(19)15-4-3-10-18-12-15/h3-4,6-10,12,17H,1-2,5,11,13H2/t17-/m0/s1
InChIKeyITBJQKLUNXZJNO-KRWDZBQOSA-N
MW297.36 g/mol
LogP3.72
Rot. Bonds4

About 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine

3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine (PubChem CID 40533269) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
PubChem CID40533269
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
SMILESO=[N+]([O-])c1ccc(CN2CCCC[C@H]2c2cccnc2)cc1
InChIInChI=1S/C17H19N3O2/c21-20(22)16-8-6-14(7-9-16)13-19-11-2-1-5-17(19)15-4-3-10-18-12-15/h3-4,6-10,12,17H,1-2,5,11,13H2/t17-/m0/s1
InChIKeyITBJQKLUNXZJNO-KRWDZBQOSA-N
XLogP3.72
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
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-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
3-[(2S)-1-[(3-chlorophenyl)methyl]piperidin-2-yl]pyridine
CID 872932
3-[(2R)-1-[4-(3-nitrophenoxy)butyl]piperidin-2-yl]pyridine
CID 40637291
3-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
CID 838789
2-methylsulfanyl-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]pyrimidine
CID 99954193
3-[(2R)-1-[(2,3-dichlorophenyl)methyl]piperidin-2-yl]pyridine
CID 40501419
(4-nitrophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 10913511
2-cyclopropyl-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]pyrimidine
CID 136547341
3-methyl-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]pyridine
CID 146126331
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
2-methoxy-5-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]pyrimidine
CID 131932086
2,4-diiodo-6-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenol
CID 2857406

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine (CID 40533269) is 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine is O=[N+]([O-])c1ccc(CN2CCCC[C@H]2c2cccnc2)cc1.
What is the InChIKey of 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine?
The InChIKey is ITBJQKLUNXZJNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-20(22)16-8-6-14(7-9-16)13-19-11-2-1-5-17(19)15-4-3-10-18-12-15/h3-4,6-10,12,17H,1-2,5,11,13H2/t17-/m0/s1.
What are the key properties of 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine?
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine has a molecular weight of 297.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine is sourced from PubChem (CID 40533269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).