methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate

C15H21N3O5 — CID 120845540

IUPACmethyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCN[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-11-8-17(6-5-16-11)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/t11-/m1/s1
InChIKeyRNOONXXHSZHNJG-LLVKDONJSA-N
MW323.35 g/mol
LogP0.94
Rot. Bonds6

About methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate

methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate (PubChem CID 120845540) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
PubChem CID120845540
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Namemethyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCN[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-11-8-17(6-5-16-11)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/t11-/m1/s1
InChIKeyRNOONXXHSZHNJG-LLVKDONJSA-N
XLogP0.94
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.94
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

1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
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
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837252
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate (CID 120845540) is methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate is COC(=O)COc1ccc(CN2CCN[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate?
The InChIKey is RNOONXXHSZHNJG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-11-8-17(6-5-16-11)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/t11-/m1/s1.
What are the key properties of methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate?
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate has a molecular weight of 323.35 g/mol, XLogP of 0.94, 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-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 120845540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).