(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one

C14H19N3O4 — CID 119334478

IUPAC(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c1-10(15)14(18)16-8-6-13(7-9-16)21-12-4-2-11(3-5-12)17(19)20/h2-5,10,13H,6-9,15H2,1H3/t10-/m0/s1
InChIKeyUYOSIKZULUEOQT-JTQLQIEISA-N
MW293.32 g/mol
LogP1.31
Rot. Bonds4

About (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 119334478) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
PubChem CID119334478
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c1-10(15)14(18)16-8-6-13(7-9-16)21-12-4-2-11(3-5-12)17(19)20/h2-5,10,13H,6-9,15H2,1H3/t10-/m0/s1
InChIKeyUYOSIKZULUEOQT-JTQLQIEISA-N
XLogP1.31
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.31
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

2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
CID 119802701
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119802674
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 120635904
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 119802695
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
(2R)-2-amino-3-methyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 79013212
(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
CID 167688800
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one (CID 119334478) is (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is UYOSIKZULUEOQT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(15)14(18)16-8-6-13(7-9-16)21-12-4-2-11(3-5-12)17(19)20/h2-5,10,13H,6-9,15H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 293.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119334478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).