methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate

C30H33FN2O3 — CID 172524443

IUPACmethyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(-c2cc(F)cc(CN)c2)cc(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H33FN2O3/c1-35-29(34)18-23-4-2-3-5-28(23)36-20-22-13-25(24-12-21(19-32)14-26(31)16-24)17-27(15-22)33-10-8-30(6-7-30)9-11-33/h2-5,12-17H,6-11,18-20,32H2,1H3
InChIKeyOATWFEKUGVYERE-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.63
Rot. Bonds8

About methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate

methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate (PubChem CID 172524443) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
PubChem CID172524443
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Namemethyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1OCc1cc(-c2cc(F)cc(CN)c2)cc(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H33FN2O3/c1-35-29(34)18-23-4-2-3-5-28(23)36-20-22-13-25(24-12-21(19-32)14-26(31)16-24)17-27(15-22)33-10-8-30(6-7-30)9-11-33/h2-5,12-17H,6-11,18-20,32H2,1H3
InChIKeyOATWFEKUGVYERE-UHFFFAOYSA-N
XLogP5.63
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[2-[[3-[3-(1-aminoethyl)phenyl]-5-(2-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524489
[2-[[3-[3-(aminomethyl)phenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]-4-fluorophenyl]methyl formate
CID 172524566
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852912
2-[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetic acid
CID 171852928
2-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 172524390
[2-[[3-[3-[(1R)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524540
[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524544
ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate
CID 153350205
[3-[3-(3-azabicyclo[3.2.1]octan-3-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate (CID 172524443) is methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(-c2cc(F)cc(CN)c2)cc(N2CCC3(CC2)CC3)c1.
What is the InChIKey of methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate?
The InChIKey is OATWFEKUGVYERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-35-29(34)18-23-4-2-3-5-28(23)36-20-22-13-25(24-12-21(19-32)14-26(31)16-24)17-27(15-22)33-10-8-30(6-7-30)9-11-33/h2-5,12-17H,6-11,18-20,32H2,1H3.
What are the key properties of methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate?
methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate has a molecular weight of 488.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-[3-(aminomethyl)-5-fluorophenyl]-5-(6-azaspiro[2.5]octan-6-yl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 172524443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).