(3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene

C13H18ClN3O5 — CID 162216244

IUPAC(3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene
SMILESNO[C@@H]1CCCN(C(=O)O)C1.O=[N+]([O-])c1ccc(CCl)cc1
InChIInChI=1S/C7H6ClNO2.C6H12N2O3/c8-5-6-1-3-7(4-2-6)9(10)11;7-11-5-2-1-3-8(4-5)6(9)10/h1-4H,5H2;5H,1-4,7H2,(H,9,10)/t;5-/m.1/s1
InChIKeyZTMRROPBLKKFMI-QDXATWJZSA-N
MW331.76 g/mol
LogP2.35
Rot. Bonds3

About (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene

(3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene (PubChem CID 162216244) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene.

Molecular Properties

Compound Name(3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene
PubChem CID162216244
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Name(3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene
SMILESNO[C@@H]1CCCN(C(=O)O)C1.O=[N+]([O-])c1ccc(CCl)cc1
InChIInChI=1S/C7H6ClNO2.C6H12N2O3/c8-5-6-1-3-7(4-2-6)9(10)11;7-11-5-2-1-3-8(4-5)6(9)10/h1-4H,5H2;5H,1-4,7H2,(H,9,10)/t;5-/m.1/s1
InChIKeyZTMRROPBLKKFMI-QDXATWJZSA-N
XLogP2.35
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
2-(4-nitrophenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255781
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone
CID 84755235
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 172793921
[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42844155
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276

Frequently Asked Questions

What is the IUPAC name of (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene?
The IUPAC name of (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene (CID 162216244) is (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene.
What is the SMILES notation for (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene?
The canonical SMILES for (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene is NO[C@@H]1CCCN(C(=O)O)C1.O=[N+]([O-])c1ccc(CCl)cc1.
What is the InChIKey of (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene?
The InChIKey is ZTMRROPBLKKFMI-QDXATWJZSA-N. The full InChI is InChI=1S/C7H6ClNO2.C6H12N2O3/c8-5-6-1-3-7(4-2-6)9(10)11;7-11-5-2-1-3-8(4-5)6(9)10/h1-4H,5H2;5H,1-4,7H2,(H,9,10)/t;5-/m.1/s1.
What are the key properties of (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene?
(3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene has a molecular weight of 331.76 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-aminooxypiperidine-1-carboxylic acid;1-(chloromethyl)-4-nitrobenzene is sourced from PubChem (CID 162216244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).