2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid

C29H32N2O4 — CID 171852913

IUPAC2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CCOC4(CC4)C3)c2)c1
InChIInChI=1S/C29H32N2O4/c1-20(30)22-6-4-7-23(15-22)25-13-21(18-34-27-8-3-2-5-24(27)17-28(32)33)14-26(16-25)31-11-12-35-29(19-31)9-10-29/h2-8,13-16,20H,9-12,17-19,30H2,1H3,(H,32,33)/t20-/m1/s1
InChIKeyGVOWHDLBKDULSK-HXUWFJFHSA-N
MW472.59 g/mol
LogP4.95
Rot. Bonds8

About 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid (PubChem CID 171852913) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
PubChem CID171852913
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid
SMILESC[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CCOC4(CC4)C3)c2)c1
InChIInChI=1S/C29H32N2O4/c1-20(30)22-6-4-7-23(15-22)25-13-21(18-34-27-8-3-2-5-24(27)17-28(32)33)14-26(16-25)31-11-12-35-29(19-31)9-10-29/h2-8,13-16,20H,9-12,17-19,30H2,1H3,(H,32,33)/t20-/m1/s1
InChIKeyGVOWHDLBKDULSK-HXUWFJFHSA-N
XLogP4.95
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-[(2-ethylphenoxy)methyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]phenyl]ethanamine
CID 172524387
[2-[[3-[3-[(1S)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524562
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
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-[2-[[3-[3-(aminomethyl)phenyl]-5-(2-azaspiro[3.5]nonan-2-yl)phenyl]methoxy]phenyl]acetic acid
CID 172524455
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
CID 172524515
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
[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524321
[3-[3-(2-azaspiro[4.4]nonan-2-yl)-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]methanamine
CID 172524370
[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
[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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid (CID 171852913) is 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid is C[C@@H](N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(N3CCOC4(CC4)C3)c2)c1.
What is the InChIKey of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is GVOWHDLBKDULSK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-20(30)22-6-4-7-23(15-22)25-13-21(18-34-27-8-3-2-5-24(27)17-28(32)33)14-26(16-25)31-11-12-35-29(19-31)9-10-29/h2-8,13-16,20H,9-12,17-19,30H2,1H3,(H,32,33)/t20-/m1/s1.
What are the key properties of 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-[(1R)-1-aminoethyl]phenyl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 171852913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).