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

C17H23N3O5 — CID 120842355

IUPACmethyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN(C2CC2)C2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c1-24-17(21)11-25-16-5-2-12(8-15(16)20(22)23)10-19(13-3-4-13)14-6-7-18-9-14/h2,5,8,13-14,18H,3-4,6-7,9-11H2,1H3
InChIKeyPQZNFDMSKSIEAW-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.47
Rot. Bonds8

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

methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate (PubChem CID 120842355) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
PubChem CID120842355
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namemethyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN(C2CC2)C2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c1-24-17(21)11-25-16-5-2-12(8-15(16)20(22)23)10-19(13-3-4-13)14-6-7-18-9-14/h2,5,8,13-14,18H,3-4,6-7,9-11H2,1H3
InChIKeyPQZNFDMSKSIEAW-UHFFFAOYSA-N
XLogP1.47
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.47
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-[[methyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate
CID 120839464
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
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate
CID 158827062
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
tert-butyl 1-[[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]methyl]piperidine-2-carboxylate
CID 139991793
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate (CID 120842355) is methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate is COC(=O)COc1ccc(CN(C2CC2)C2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
The InChIKey is PQZNFDMSKSIEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-24-17(21)11-25-16-5-2-12(8-15(16)20(22)23)10-19(13-3-4-13)14-6-7-18-9-14/h2,5,8,13-14,18H,3-4,6-7,9-11H2,1H3.
What are the key properties of methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate?
methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate has a molecular weight of 349.39 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[cyclopropyl(pyrrolidin-3-yl)amino]methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 120842355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).