methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate

C15H21N3O5 — CID 120839464

IUPACmethyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN(C)C2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-17(12-5-6-16-8-12)9-11-3-4-14(13(7-11)18(20)21)23-10-15(19)22-2/h3-4,7,12,16H,5-6,8-10H2,1-2H3
InChIKeyJWFOLPFUTRBJNQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.94
Rot. Bonds7

About methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate

methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate (PubChem CID 120839464) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
PubChem CID120839464
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Namemethyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN(C)C2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-17(12-5-6-16-8-12)9-11-3-4-14(13(7-11)18(20)21)23-10-15(19)22-2/h3-4,7,12,16H,5-6,8-10H2,1-2H3
InChIKeyJWFOLPFUTRBJNQ-UHFFFAOYSA-N
XLogP0.94
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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

methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120842355
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
N-[(3-ethyl-4-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 115118917
4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate
CID 158827062
2-methoxy-4-[[methyl(pyrrolidin-3-yl)amino]methyl]phenol
CID 63297913
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate (CID 120839464) is methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate is COC(=O)COc1ccc(CN(C)C2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
The InChIKey is JWFOLPFUTRBJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-17(12-5-6-16-8-12)9-11-3-4-14(13(7-11)18(20)21)23-10-15(19)22-2/h3-4,7,12,16H,5-6,8-10H2,1-2H3.
What are the key properties of methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate has a molecular weight of 323.35 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 120839464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).