2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid

C22H27NO3 — CID 67296471

IUPAC2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid
SMILESCc1cccc([C@@H](C)NC2CCC(c3cccc(OCC(=O)O)c3)C2)c1
InChIInChI=1S/C22H27NO3/c1-15-5-3-6-17(11-15)16(2)23-20-10-9-19(12-20)18-7-4-8-21(13-18)26-14-22(24)25/h3-8,11,13,16,19-20,23H,9-10,12,14H2,1-2H3,(H,24,25)/t16-,19?,20?/m1/s1
InChIKeyBOIIHUIRDGJCEP-PBPGXSGUSA-N
MW353.46 g/mol
LogP4.45
Rot. Bonds7

About 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid

2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid (PubChem CID 67296471) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid
PubChem CID67296471
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid
SMILESCc1cccc([C@@H](C)NC2CCC(c3cccc(OCC(=O)O)c3)C2)c1
InChIInChI=1S/C22H27NO3/c1-15-5-3-6-17(11-15)16(2)23-20-10-9-19(12-20)18-7-4-8-21(13-18)26-14-22(24)25/h3-8,11,13,16,19-20,23H,9-10,12,14H2,1-2H3,(H,24,25)/t16-,19?,20?/m1/s1
InChIKeyBOIIHUIRDGJCEP-PBPGXSGUSA-N
XLogP4.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid (CID 67296471) is 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid is Cc1cccc([C@@H](C)NC2CCC(c3cccc(OCC(=O)O)c3)C2)c1.
What is the InChIKey of 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid?
The InChIKey is BOIIHUIRDGJCEP-PBPGXSGUSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15-5-3-6-17(11-15)16(2)23-20-10-9-19(12-20)18-7-4-8-21(13-18)26-14-22(24)25/h3-8,11,13,16,19-20,23H,9-10,12,14H2,1-2H3,(H,24,25)/t16-,19?,20?/m1/s1.
What are the key properties of 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid?
2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid has a molecular weight of 353.46 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(1R)-1-(3-methylphenyl)ethyl]amino]cyclopentyl]phenoxy]acetic acid is sourced from PubChem (CID 67296471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).