methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride

C15H22ClN3O5 — CID 120839066

IUPACmethyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CN2CCNC[C@@H]2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O5.ClH/c1-11-8-16-5-6-17(11)9-12-3-4-14(13(7-12)18(20)21)23-10-15(19)22-2;/h3-4,7,11,16H,5-6,8-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeyMFDMBXYNCJCBEL-MERQFXBCSA-N
MW359.81 g/mol
LogP1.36
Rot. Bonds6

About methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride

methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride (PubChem CID 120839066) has the molecular formula C15H22ClN3O5 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
PubChem CID120839066
Molecular FormulaC15H22ClN3O5
Molecular Weight359.81 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(CN2CCNC[C@@H]2C)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O5.ClH/c1-11-8-16-5-6-17(11)9-12-3-4-14(13(7-12)18(20)21)23-10-15(19)22-2;/h3-4,7,11,16H,5-6,8-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeyMFDMBXYNCJCBEL-MERQFXBCSA-N
XLogP1.36
TPSA93.94 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 ≤ 51.36
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

(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
CID 139991793
methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120839464
methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120842355
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
1-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpiperazine
CID 82299031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride (CID 120839066) is methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride is COC(=O)COc1ccc(CN2CCNC[C@@H]2C)cc1[N+](=O)[O-].Cl.
What is the InChIKey of methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
The InChIKey is MFDMBXYNCJCBEL-MERQFXBCSA-N. The full InChI is InChI=1S/C15H21N3O5.ClH/c1-11-8-16-5-6-17(11)9-12-3-4-14(13(7-12)18(20)21)23-10-15(19)22-2;/h3-4,7,11,16H,5-6,8-10H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride?
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride has a molecular weight of 359.81 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride is sourced from PubChem (CID 120839066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).