(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride

C24H31Cl2NO4 — CID 139788504

IUPAC(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride
SMILESCC[C@@H](Oc1ccc(C2CCC(CNCC(O)c3cccc(Cl)c3)C2)cc1)C(=O)O.Cl
InChIInChI=1S/C24H30ClNO4.ClH/c1-2-23(24(28)29)30-21-10-8-17(9-11-21)18-7-6-16(12-18)14-26-15-22(27)19-4-3-5-20(25)13-19;/h3-5,8-11,13,16,18,22-23,26-27H,2,6-7,12,14-15H2,1H3,(H,28,29);1H/t16?,18?,22?,23-;/m1./s1
InChIKeyDANOFTOVBBTZPG-DGPOMDKLSA-N
MW468.42 g/mol
LogP5.21
Rot. Bonds10

About (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride

(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride (PubChem CID 139788504) has the molecular formula C24H31Cl2NO4 and a molecular weight of 468.42 g/mol. Its IUPAC name is (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride
PubChem CID139788504
Molecular FormulaC24H31Cl2NO4
Molecular Weight468.42 g/mol
Exact Mass467.16
IUPAC Name(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride
SMILESCC[C@@H](Oc1ccc(C2CCC(CNCC(O)c3cccc(Cl)c3)C2)cc1)C(=O)O.Cl
InChIInChI=1S/C24H30ClNO4.ClH/c1-2-23(24(28)29)30-21-10-8-17(9-11-21)18-7-6-16(12-18)14-26-15-22(27)19-4-3-5-20(25)13-19;/h3-5,8-11,13,16,18,22-23,26-27H,2,6-7,12,14-15H2,1H3,(H,28,29);1H/t16?,18?,22?,23-;/m1./s1
InChIKeyDANOFTOVBBTZPG-DGPOMDKLSA-N
XLogP5.21
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride with MolForge

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Related Compounds

2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid
CID 18784166
2-[[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 15718634
2-(3-chlorophenoxy)-N-(cyclopropylmethyl)propan-1-amine
CID 62228542
3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid
CID 18658913
2-[4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclopentyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 18784189
2-[4-[4-[(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenoxy]quinolin-7-yl]oxybutanoic acid;dihydrochloride
CID 70163794
1-(3-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)ethanol
CID 15718633
ethyl 3-[6-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate;hydrochloride
CID 19386065
(1S)-1-(3-chlorophenyl)-2-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methylamino]ethanol
CID 67740591
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
1-(3-bromophenyl)-2-[(4-ethylcyclohexyl)methylamino]ethanol
CID 63490472
2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 66694783

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride?
The IUPAC name of (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride (CID 139788504) is (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride is CC[C@@H](Oc1ccc(C2CCC(CNCC(O)c3cccc(Cl)c3)C2)cc1)C(=O)O.Cl.
What is the InChIKey of (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride?
The InChIKey is DANOFTOVBBTZPG-DGPOMDKLSA-N. The full InChI is InChI=1S/C24H30ClNO4.ClH/c1-2-23(24(28)29)30-21-10-8-17(9-11-21)18-7-6-16(12-18)14-26-15-22(27)19-4-3-5-20(25)13-19;/h3-5,8-11,13,16,18,22-23,26-27H,2,6-7,12,14-15H2,1H3,(H,28,29);1H/t16?,18?,22?,23-;/m1./s1.
What are the key properties of (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride?
(2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride has a molecular weight of 468.42 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 139788504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).