methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride

C15H22ClN3O5 — CID 120845922

IUPACmethyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CN2CCC[C@@H](N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O5.ClH/c1-22-15(19)10-23-14-5-4-11(7-13(14)18(20)21)8-17-6-2-3-12(16)9-17;/h4-5,7,12H,2-3,6,8-10,16H2,1H3;1H/t12-;/m1./s1
InChIKeyLZKZTGFDERQNIS-UTONKHPSSA-N
MW359.81 g/mol
LogP1.49
Rot. Bonds6

About methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride

methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride (PubChem CID 120845922) has the molecular formula C15H22ClN3O5 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
PubChem CID120845922
Molecular FormulaC15H22ClN3O5
Molecular Weight359.81 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CN2CCC[C@@H](N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O5.ClH/c1-22-15(19)10-23-14-5-4-11(7-13(14)18(20)21)8-17-6-2-3-12(16)9-17;/h4-5,7,12H,2-3,6,8-10,16H2,1H3;1H/t12-;/m1./s1
InChIKeyLZKZTGFDERQNIS-UTONKHPSSA-N
XLogP1.49
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837252
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
CID 139991793
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913108
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride (CID 120845922) is methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride is COC(=O)COc1ccc(CN2CCC[C@@H](N)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
The InChIKey is LZKZTGFDERQNIS-UTONKHPSSA-N. The full InChI is InChI=1S/C15H21N3O5.ClH/c1-22-15(19)10-23-14-5-4-11(7-13(14)18(20)21)8-17-6-2-3-12(16)9-17;/h4-5,7,12H,2-3,6,8-10,16H2,1H3;1H/t12-;/m1./s1.
What are the key properties of methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride has a molecular weight of 359.81 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride is sourced from PubChem (CID 120845922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).