(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine

C13H18N2O3 — CID 86321527

IUPAC(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C13H18N2O3/c16-15(17)12-3-5-13(6-4-12)18-9-7-11-2-1-8-14-10-11/h3-6,11,14H,1-2,7-10H2/t11-/m0/s1
InChIKeyYFZKAGQWHZZIKK-NSHDSACASA-N
MW250.30 g/mol
LogP2.36
Rot. Bonds5

About (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine

(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine (PubChem CID 86321527) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
PubChem CID86321527
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCC[C@@H]2CCCNC2)cc1
InChIInChI=1S/C13H18N2O3/c16-15(17)12-3-5-13(6-4-12)18-9-7-11-2-1-8-14-10-11/h3-6,11,14H,1-2,7-10H2/t11-/m0/s1
InChIKeyYFZKAGQWHZZIKK-NSHDSACASA-N
XLogP2.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.36
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

1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
3-[2-[2-(4-nitrophenyl)ethoxy]ethyl]piperidine
CID 62357182
3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
CID 62356879
(3R)-3-[2-(4-iodophenoxy)ethyl]piperidine
CID 86321285
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
6-nitro-2-[2-[(3S)-piperidin-3-yl]ethoxy]quinoxaline
CID 97177904
3-methyl-5-nitro-2-(2-piperidin-3-ylethoxy)pyridine
CID 62475730
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile
CID 82812623

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine?
The IUPAC name of (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine (CID 86321527) is (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine.
What is the SMILES notation for (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine?
The canonical SMILES for (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine is O=[N+]([O-])c1ccc(OCC[C@@H]2CCCNC2)cc1.
What is the InChIKey of (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine?
The InChIKey is YFZKAGQWHZZIKK-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c16-15(17)12-3-5-13(6-4-12)18-9-7-11-2-1-8-14-10-11/h3-6,11,14H,1-2,7-10H2/t11-/m0/s1.
What are the key properties of (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine?
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine has a molecular weight of 250.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine is sourced from PubChem (CID 86321527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).