methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate

C16H23N3O5 — CID 120843335

IUPACmethyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCC(C(C)N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-11(17)13-5-6-18(9-13)8-12-3-4-15(14(7-12)19(21)22)24-10-16(20)23-2/h3-4,7,11,13H,5-6,8-10,17H2,1-2H3
InChIKeyCDOHKFUDNPEPQO-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.32
Rot. Bonds7

About methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate

methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate (PubChem CID 120843335) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
PubChem CID120843335
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCC(C(C)N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-11(17)13-5-6-18(9-13)8-12-3-4-15(14(7-12)19(21)22)24-10-16(20)23-2/h3-4,7,11,13H,5-6,8-10,17H2,1-2H3
InChIKeyCDOHKFUDNPEPQO-UHFFFAOYSA-N
XLogP1.32
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.32
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'}

Analyze methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
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
methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837252
1-[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 120843364
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
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate (CID 120843335) is methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate is COC(=O)COc1ccc(CN2CCC(C(C)N)C2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
The InChIKey is CDOHKFUDNPEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-11(17)13-5-6-18(9-13)8-12-3-4-15(14(7-12)19(21)22)24-10-16(20)23-2/h3-4,7,11,13H,5-6,8-10,17H2,1-2H3.
What are the key properties of methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate?
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate has a molecular weight of 337.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 120843335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).