methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate

C26H28N2O4 — CID 67406803

IUPACmethyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCC(N[C@H](C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C26H28N2O4/c1-18(23-9-5-7-19-6-3-4-8-24(19)23)27-21-14-15-28(16-21)25(29)17-32-22-12-10-20(11-13-22)26(30)31-2/h3-13,18,21,27H,14-17H2,1-2H3/t18-,21?/m1/s1
InChIKeyWLFBLCLKCNVTMZ-ITUIMRKVSA-N
MW432.52 g/mol
LogP3.96
Rot. Bonds7

About methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate

methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 67406803) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
PubChem CID67406803
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCC(N[C@H](C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C26H28N2O4/c1-18(23-9-5-7-19-6-3-4-8-24(19)23)27-21-14-15-28(16-21)25(29)17-32-22-12-10-20(11-13-22)26(30)31-2/h3-13,18,21,27H,14-17H2,1-2H3/t18-,21?/m1/s1
InChIKeyWLFBLCLKCNVTMZ-ITUIMRKVSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 143143990
tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
2-phenoxy-1-[(3R)-3-[[(1R)-1-pyrazin-2-ylethyl]amino]pyrrolidin-1-yl]ethanone
CID 125141317
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554067
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
N-(1-naphthalen-1-ylethyl)-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 67408270
N,N-dimethyl-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;hydrochloride
CID 67410917
N-(1-naphthalen-1-ylethyl)cyclopropanamine
CID 16775384
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554046

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate (CID 67406803) is methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N2CCC(N[C@H](C)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is WLFBLCLKCNVTMZ-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18(23-9-5-7-19-6-3-4-8-24(19)23)27-21-14-15-28(16-21)25(29)17-32-22-12-10-20(11-13-22)26(30)31-2/h3-13,18,21,27H,14-17H2,1-2H3/t18-,21?/m1/s1.
What are the key properties of methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 432.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 67406803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).