methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

C21H24ClNO4 — CID 67746884

IUPACmethyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)C[C@H](NC[C@@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C21H24ClNO4/c1-26-21(25)13-27-19-8-6-14-5-7-18(10-16(14)11-19)23-12-20(24)15-3-2-4-17(22)9-15/h2-4,6,8-9,11,18,20,23-24H,5,7,10,12-13H2,1H3/t18-,20-/m1/s1
InChIKeyKSHIGWSTJJFGAN-UYAOXDASSA-N
MW389.88 g/mol
LogP3.07
Rot. Bonds7

About methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate

methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (PubChem CID 67746884) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
PubChem CID67746884
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namemethyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)C[C@H](NC[C@@H](O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C21H24ClNO4/c1-26-21(25)13-27-19-8-6-14-5-7-18(10-16(14)11-19)23-12-20(24)15-3-2-4-17(22)9-15/h2-4,6,8-9,11,18,20,23-24H,5,7,10,12-13H2,1H3/t18-,20-/m1/s1
InChIKeyKSHIGWSTJJFGAN-UYAOXDASSA-N
XLogP3.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate with MolForge

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Related Compounds

1-(3-chlorophenyl)-2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethanol
CID 67832460
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260
ethyl 2-[[7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
CID 77336353
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576
1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
CID 18658896
2-[3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenoxy]acetic acid
CID 24949416
[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] butaneperoxoate
CID 90800070
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455
5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-methylbenzoic acid;hydrochloride
CID 24950054
2-[[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 15718634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate (CID 67746884) is methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is COC(=O)COc1ccc2c(c1)C[C@H](NC[C@@H](O)c1cccc(Cl)c1)CC2.
What is the InChIKey of methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
The InChIKey is KSHIGWSTJJFGAN-UYAOXDASSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-26-21(25)13-27-19-8-6-14-5-7-18(10-16(14)11-19)23-12-20(24)15-3-2-4-17(22)9-15/h2-4,6,8-9,11,18,20,23-24H,5,7,10,12-13H2,1H3/t18-,20-/m1/s1.
What are the key properties of methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate?
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate has a molecular weight of 389.88 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate is sourced from PubChem (CID 67746884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).